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	hartrees
Energy at 0K	-209.173191
Energy at 298.15K	-209.178802
HF Energy	-209.173191
Nuclear repulsion energy	121.135953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3619	26.56
2	A	3533	3482	20.93
3	A	3078	3034	7.05
4	A	3077	3033	22.65
5	A	2998	2955	11.29
6	A	1724	1699	346.32
7	A	1594	1571	81.61
8	A	1466	1445	8.53
9	A	1448	1428	7.74
10	A	1371	1352	38.30
11	A	1307	1288	148.47
12	A	1097	1082	0.19
13	A	1032	1017	3.27
14	A	961	947	11.99
15	A	816	804	3.01
16	A	657	647	8.37
17	A	535	528	10.75
18	A	514	506	7.75
19	A	429	423	4.46
20	A	197	194	200.69
21	A	14	14	5.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.366	-0.343	-0.000
C2	0.077	0.148	0.000
N3	1.033	-0.835	-0.000
O4	0.363	1.337	0.000
H5	-1.870	0.062	-0.883
H6	-1.466	-1.433	0.001
H7	-1.871	0.064	0.882
H8	2.005	-0.560	-0.000
H9	0.805	-1.816	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5236	2.4490	2.4103	1.0944	1.0948	1.0944	3.3777	2.6236
C2	1.5236		1.3712	1.2233	2.1392	2.2087	2.1392	2.0540	2.0943
N3	2.4490	1.3712		2.2729	3.1644	2.5699	3.1649	1.0097	1.0071
O4	2.4103	1.2233	2.2729		2.7183	3.3192	2.7178	2.5090	3.1837
H5	1.0944	2.1392	3.1644	2.7183		1.7833	1.7648	4.0226	3.3859
H6	1.0948	2.2087	2.5699	3.3192	1.7833		1.7833	3.5790	2.3034
H7	1.0944	2.1392	3.1649	2.7178	1.7648	1.7833		4.0231	3.3867
H8	3.3777	2.0540	1.0097	2.5090	4.0226	3.5790	4.0231		1.7366
H9	2.6236	2.0943	1.0071	3.1837	3.3859	2.3034	3.3867	1.7366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	115.458	C1	C2	O4	122.304
C2	C1	H5	108.481	C2	C1	H6	114.031
C2	C1	H7	108.482	C2	N3	H8	118.445
C2	N3	H9	122.684	N3	C2	O4	122.238
H5	C1	H6	109.091	H5	C1	H7	107.465
H6	C1	H7	109.092	H8	N3	H9	118.871

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: B97D3/TZVP

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	-0.372
2	C	0.218
3	N	-0.373
4	O	-0.327
5	H	0.142
6	H	0.094
7	H	0.142
8	H	0.241
9	H	0.234

	x	y	z	Total
	-0.087	-3.840	0.000	3.841
CHELPG
AIM
ESP

	x	y	z
x	5.988	-0.250	0.000
y	-0.250	6.222	0.000
z	0.000	0.000	3.856

<r²>	75.777
(<r²>)^1/2	8.705

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)