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	hartrees
Energy at 0K	-209.059305
Energy at 298.15K	-209.064865
HF Energy	-209.059305
Nuclear repulsion energy	121.108548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3604	28.15
2	A	3509	3467	21.90
3	A	3067	3030	16.24
4	A	3067	3029	3.45
5	A	2986	2950	8.15
6	A	1718	1697	318.56
7	A	1560	1542	92.87
8	A	1440	1422	9.10
9	A	1419	1402	7.69
10	A	1343	1327	68.35
11	A	1303	1287	95.67
12	A	1079	1066	0.13
13	A	1011	999	2.94
14	A	947	935	7.05
15	A	823	813	2.95
16	A	656	648	6.37
17	A	525	519	11.37
18	A	510	504	6.62
19	A	417	412	4.65
20	A	164	162	171.17
21	A	33	33	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.376	-0.294	-0.000
C2	0.081	0.156	0.002
N3	0.993	-0.873	-0.029
O4	0.418	1.329	0.004
H5	-2.016	0.590	-0.061
H6	-1.586	-0.955	-0.853
H7	-1.614	-0.850	0.918
H8	1.974	-0.639	0.063
H9	0.718	-1.838	0.098

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5255	2.4390	2.4194	1.0928	1.0990	1.0992	3.3689	2.6032
C2	1.5255		1.3747	1.2204	2.1426	2.1778	2.1735	2.0539	2.0948
N3	2.4390	1.3747		2.2757	3.3456	2.7081	2.7735	1.0132	1.0115
O4	2.4194	1.2204	2.2757		2.5445	3.1567	3.1160	2.5094	3.1821
H5	1.0928	2.1426	3.3456	2.5445		1.7885	1.7868	4.1770	3.6593
H6	1.0990	2.1778	2.7081	3.1567	1.7885		1.7744	3.6896	2.6437
H7	1.0992	2.1735	2.7735	3.1160	1.7868	1.7744		3.6944	2.6613
H8	3.3689	2.0539	1.0132	2.5094	4.1770	3.6896	3.6944		1.7373
H9	2.6032	2.0948	1.0115	3.1821	3.6593	2.6437	2.6613	1.7373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.386	C1	C2	O4	123.170
C2	C1	H5	108.709	C2	C1	H6	111.115
C2	C1	H7	110.759	C2	N3	H8	117.865
C2	N3	H9	122.034	N3	C2	O4	122.429
H5	C1	H6	109.374	H5	C1	H7	109.208
H6	C1	H7	107.648	H8	N3	H9	118.190

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.246
2	C	0.196
3	N	-0.254
4	O	-0.320
5	H	0.107
6	H	0.058
7	H	0.107
8	H	0.186
9	H	0.167

	x	y	z	Total
	-0.054	-3.771	0.001	3.771
CHELPG
AIM
ESP

	x	y	z
x	6.406	-0.218	0.000
y	-0.218	6.413	0.000
z	0.000	0.000	4.100

<r²>	75.783
(<r²>)^1/2	8.705

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)