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	hartrees
Energy at 0K	-209.206740
Energy at 298.15K	-209.212371
Nuclear repulsion energy	122.241102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3599	36.81
2	A	3619	3464	33.71
3	A	3166	3030	7.29
4	A	3135	3001	12.72
5	A	3063	2932	6.69
6	A	1804	1727	346.95
7	A	1614	1545	111.71
8	A	1485	1422	10.13
9	A	1464	1401	8.93
10	A	1395	1335	101.57
11	A	1346	1288	70.10
12	A	1117	1069	0.50
13	A	1047	1002	4.45
14	A	979	937	7.89
15	A	853	816	2.11
16	A	667	638	8.43
17	A	545	521	13.72
18	A	519	496	5.30
19	A	418	400	4.05
20	A	169	161	181.62
21	A	27	26	4.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.355	-0.328	-0.001
C2	0.077	0.147	-0.009
N3	1.015	-0.835	-0.008
O4	0.371	1.323	0.001
H5	-1.946	0.342	-0.617
H6	-1.472	-1.350	-0.355
H7	-1.737	-0.268	1.018
H8	1.981	-0.570	0.041
H9	0.774	-1.806	0.014

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5090	2.4238	2.3891	1.0855	1.0879	1.0893	3.3457	2.5914
C2	1.5090		1.3584	1.2117	2.1214	2.1821	2.1250	2.0359	2.0738
N3	2.4238	1.3584		2.2514	3.2443	2.5633	2.9910	1.0033	1.0004
O4	2.3891	1.2117	2.2514		2.5915	3.2665	2.8303	2.4849	3.1540
H5	1.0855	2.1214	3.2443	2.5915		1.7769	1.7572	4.0854	3.5227
H6	1.0879	2.1821	2.5633	3.2665	1.7769		1.7680	3.5624	2.3209
H7	1.0893	2.1250	2.9910	2.8303	1.7572	1.7680		3.8565	3.1103
H8	3.3457	2.0359	1.0033	2.4849	4.0854	3.5624	3.8565		1.7280
H9	2.5914	2.0738	1.0004	3.1540	3.5227	2.3209	3.1103	1.7280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	115.307	C1	C2	O4	122.459
C2	C1	H5	108.603	C2	C1	H6	113.339
C2	C1	H7	108.664	C2	N3	H8	118.318
C2	N3	H9	122.352	N3	C2	O4	122.228
H5	C1	H6	109.687	H5	C1	H7	107.803
H6	C1	H7	108.597	H8	N3	H9	119.174

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: B1B95/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	-0.360
2	C	0.224
3	N	-0.252
4	O	-0.335
5	H	0.139
6	H	0.099
7	H	0.136
8	H	0.177
9	H	0.172

	x	y	z	Total
	-0.116	-3.804	0.132	3.808
CHELPG
AIM
ESP

	x	y	z
x	5.809	-0.154	-0.001
y	-0.154	5.898	-0.003
z	-0.001	-0.003	3.770

<r²>	74.422
(<r²>)^1/2	8.627

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)