Atom	x (A)b	y (A)b	z (A)b	NV1c	NV2c	G. S.c,d
C1	0.0	1.0806	0.0	-1.1211	1.4469	1.0496
	0.0	-1.0806	0.0	-1.1211	1.4469	1.0496
O2	0.0	0.7737	1.23	-0.0130	-0.7586	-1.1181
	0.0	-0.7737	1.23	-0.0130	-0.7586	-1.1181
N3	1.081	0.9813	-0.757	1.1341	-0.6883	0.0705
	1.081	-0.9813	-0.757	1.1341	-0.6883	0.0705
	1.081	0.0	-0.757			-1.3
H4	1.046	0.0	-1.757			1.3

^a The origin is at the carbonyl carbon. The z axis is along the carbonyl bond with O in positive direction. The x-axis is in-plane and directed such that the N has a positive x coordinate.

^b Monopole positions relative to the atomic centers (R. W. Woody, J. Chem. Phys. 49, 4797-4806 (1968)).

^cMonopole charges in 10^-10 esu. Transition moments for secondary amide group in N-acetylglycine (L. B. Clark, J. Am. Chem. Soc., 117, 7974-7806 (1968)).

^d These are the ground-state permanent monopoles for secondary amide groups (R. W. Woody and I. Tinoco, Jr., J. Chem. Phys. 47, 4927-4945 (1967)). For tertiary (Pro) amides, the p monopoles are the same, but the two in-plane s monopoles are set to zero.

^a Because of the plane of symmetry, the y-component of the Ñ matrix element and the x, z components of the (r x Ñ) matrix element are zero.

^b See footnote ^c in previous Table.

Atom	x (A)b	y (A)b	z (A)b	np*c	np*-NV1c	np*-NV2c
O2	0.6064	0.6064	0.0	-0.4761	0.4171	-0.3720
	0.6064	-0.6064	0.0	0.4761	-0.4171	0.3720
	-0.6064	-0.6064	0.0	-0.4761	0.4171	-0.3720
	-0.6064	0.6064	0.0	0.4761	-0.4171	0.3720
C1	0.8470	0.8470	0.0	-0.1318	0.0	0.0
	0.8470	-0.8470	0.0	0.1318	0.0	0.0
	-0.8470	-0.8470	0.0	-0.1318	0.0	0.0
	-0.8470	0.8470	0.0	0.1318	0.0	0.0
N3	0.7716	0.7716	0.0	0.0	-0.0681	-0.0421
	0.7716	-0.7716	0.0	0.0	0.0681	0.0421
	-0.7716	-0.7716	0.0	0.0	-0.0681	-0.0421
	-0.7716	0.7716	0.0	0.0	0.0681	0.0421

^a The z axis is along the carbonyl bond with O positive. The x-axis is in-plane and directed such that the N has a positive x coordinate. The origin is at the carbonyl carbon.

^b Monopole positions relative to the atomic centers (R. W. Woody, J. Chem. Phys. 49, 4797-4806 (1968)).

^c Monopole charges in 10^-10 esu. Calculated from INDO/S (J. Ridley and M. Zerner, Theor. Chim. Acta 32, 111-134 (1973)) wave functions for N-methylacetamide.

Transition	E (eV)b	Ñy (A-1)	(r x Ñ)x (BM)c	(r x Ñ)z (BM)c	Bandwidth (nm)
np*	5.6357	0.0	0.0904	-0.9094	10.5

^a Because of the plane of symmetry, the x and z components of the Ñ matrix element and the y component of the (r x Ñ) matrix element are zero.

^b Corresponds to the standard wavelength for the np* transition in polypeptides, 220 nm. Note that INDO/S (J. Ridley and M. Zerner, Theor. Chim. Acta 32, 111-134 (1973)) significantly underestimates the np* transition energy, placing the transition at about 300 nm.

^c Calculated from INDO/S (J. Ridley and M. Zerner, Theor. Chim. Acta 32, 111-134 (1973)) wave functions for N-methylacetamide.