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	hartrees
Energy at 0K	-208.977727
Energy at 298.15K	-208.983415
Nuclear repulsion energy	120.531158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3592	22.05
2	A	3471	3451	14.21
3	A	3109	3091	4.41
4	A	3056	3038	10.52
5	A	2979	2961	7.23
6	A	1756	1746	264.31
7	A	1536	1527	95.10
8	A	1408	1400	8.95
9	A	1393	1384	10.06
10	A	1337	1329	112.52
11	A	1282	1274	29.52
12	A	1082	1076	0.35
13	A	995	989	3.66
14	A	932	926	4.52
15	A	826	821	3.83
16	A	631	627	8.90
17	A	536	533	15.36
18	A	497	494	7.49
19	A	404	401	3.70
20	A	253	251	178.38
21	A	49	48	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-1.380	-0.291	-0.001
C2	0.080	0.152	-0.007
N3	0.994	-0.880	-0.044
O4	0.426	1.332	0.007
H5	-2.009	0.560	-0.314
H6	-1.561	-1.156	-0.670
H7	-1.680	-0.586	1.026
H8	1.972	-0.633	0.112
H9	0.714	-1.842	0.145

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5254	2.4459	2.4280	1.1040	1.1085	1.1102	3.3715	2.6096
C2	1.5254		1.3793	1.2296	2.1503	2.2010	2.1700	2.0524	2.0982
N3	2.4459	1.3793		2.2843	3.3413	2.6449	2.8952	1.0216	1.0197
O4	2.4280	1.2296	2.2843		2.5743	3.2554	3.0254	2.5024	3.1902
H5	1.1040	2.1503	3.3413	2.5743		1.8095	1.7939	4.1781	3.6601
H6	1.1085	2.2010	2.6449	3.2554	1.8095		1.7938	3.6568	2.5119
H7	1.1102	2.1700	2.8952	3.0254	1.7939	1.7938		3.7656	2.8437
H8	3.3715	2.0524	1.0216	2.5024	4.1781	3.6568	3.7656		1.7460
H9	2.6096	2.0982	1.0197	3.1902	3.6601	2.5119	2.8437	1.7460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.624	C1	C2	O4	123.247
C2	C1	H5	108.666	C2	C1	H6	112.401
C2	C1	H7	109.837	C2	N3	H8	116.704
C2	N3	H9	121.277	N3	C2	O4	122.124
H5	C1	H6	109.740	H5	C1	H7	108.222
H6	C1	H7	107.891	H8	N3	H9	117.602

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.055
2	C	0.017
3	N	-0.077
4	O	-0.232
5	H	0.056
6	H	0.042
7	H	0.061
8	H	0.099
9	H	0.090

	x	y	z	Total
	-0.111	-3.518	0.514	3.557
CHELPG
AIM
ESP

	x	y	z
x	5.638	-0.146	0.037
y	-0.146	5.688	-0.024
z	0.037	-0.024	3.228

<r²>	75.888
(<r²>)^1/2	8.711

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)