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	hartrees
Energy at 0K	-209.208039
Energy at 298.15K	-209.213736
HF Energy	-209.208039
Nuclear repulsion energy	122.359258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3614	41.08
2	A	3629	3478	37.17
3	A	3161	3030	9.72
4	A	3157	3026	8.72
5	A	3076	2948	6.93
6	A	1798	1723	392.92
7	A	1624	1556	111.65
8	A	1491	1429	11.93
9	A	1470	1409	7.44
10	A	1399	1341	94.90
11	A	1353	1297	85.83
12	A	1120	1074	0.31
13	A	1052	1009	3.67
14	A	986	945	8.79
15	A	858	822	2.00
16	A	673	645	9.01
17	A	543	520	14.08
18	A	527	505	5.27
19	A	425	407	4.48
20	A	215	206	184.98
21	A	16	15	2.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.363	-0.296	-0.000
C2	0.079	0.154	0.002
N3	0.989	-0.859	-0.029
O4	0.408	1.316	0.004
H5	-2.000	0.577	-0.060
H6	-1.562	-0.951	-0.846
H7	-1.591	-0.847	0.911
H8	1.959	-0.622	0.064
H9	0.718	-1.814	0.097

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5098	2.4179	2.3943	1.0827	1.0885	1.0887	3.3379	2.5774
C2	1.5098		1.3617	1.2079	2.1219	2.1522	2.1480	2.0347	2.0710
N3	2.4179	1.3617		2.2511	3.3156	2.6801	2.7450	1.0029	1.0006
O4	2.3943	1.2079	2.2511		2.5188	3.1214	3.0813	2.4827	3.1464
H5	1.0827	2.1219	3.3156	2.5188		1.7738	1.7718	4.1378	3.6234
H6	1.0885	2.1522	2.6801	3.1214	1.7738		1.7600	3.6515	2.6143
H7	1.0887	2.1480	2.7450	3.0813	1.7718	1.7600		3.6557	2.6316
H8	3.3379	2.0347	1.0029	2.4827	4.1378	3.6515	3.6557		1.7207
H9	2.5774	2.0710	1.0006	3.1464	3.6234	2.6143	2.6316	1.7207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.613	C1	C2	O4	123.140
C2	C1	H5	108.743	C2	C1	H6	110.811
C2	C1	H7	110.458	C2	N3	H8	117.943
C2	N3	H9	121.744	N3	C2	O4	122.231
H5	C1	H6	109.568	H5	C1	H7	109.365
H6	C1	H7	107.877	H8	N3	H9	118.374

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.783
2	C	0.581
3	N	-0.251
4	O	-0.675
5	H	0.293
6	H	0.315
7	H	0.290
8	H	0.133
9	H	0.094

	x	y	z	Total
	-0.158	-3.873	0.011	3.877
CHELPG
AIM
ESP

	x	y	z
x	6.410	-0.195	-0.004
y	-0.195	6.510	-0.001
z	-0.004	-0.001	4.437

<r²>	74.512
(<r²>)^1/2	8.632

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)