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	hartrees
Energy at 0K	-207.967746
Energy at 298.15K	-207.973836
Nuclear repulsion energy	121.039340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3530	28.35
2	A	3563	3402	27.62
3	A	3202	3057	4.15
4	A	3143	3001	9.79
5	A	3077	2938	4.34
6	A	1787	1706	229.08
7	A	1672	1597	78.31
8	A	1548	1478	12.04
9	A	1524	1455	15.53
10	A	1421	1357	41.61
11	A	1358	1297	169.71
12	A	1143	1092	0.34
13	A	1087	1038	16.21
14	A	1002	956	5.51
15	A	829	792	2.20
16	A	685	654	84.45
17	A	550	525	100.50
18	A	540	515	11.53
19	A	496	474	156.37
20	A	410	391	3.40
21	A	67	64	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.382	-0.234	-0.000
C2	0.090	0.154	0.000
N3	0.929	-0.925	-0.000
O4	0.495	1.320	0.000
H5	-1.977	0.678	-0.001
H6	-1.623	-0.826	-0.888
H7	-1.624	-0.824	0.889
H8	1.927	-0.762	-0.000
H9	0.588	-1.875	0.001

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5225	2.4127	2.4370	1.0884	1.0942	1.0943	3.3517	2.5651
C2	1.5225		1.3674	1.2341	2.1320	2.1643	2.1643	2.0535	2.0901
N3	2.4127	1.3674		2.2868	3.3188	2.7039	2.7048	1.0115	1.0093
O4	2.4370	1.2341	2.2868		2.5540	3.1436	3.1430	2.5273	3.1967
H5	1.0884	2.1320	3.3188	2.5540		1.7818	1.7818	4.1614	3.6195
H6	1.0942	2.1643	2.7039	3.1436	1.7818		1.7766	3.6602	2.6040
H7	1.0943	2.1643	2.7048	3.1430	1.7818	1.7766		3.6611	2.6050
H8	3.3517	2.0535	1.0115	2.5273	4.1614	3.6602	3.6611		1.7410
H9	2.5651	2.0901	1.0093	3.1967	3.6195	2.6040	2.6050	1.7410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	113.094	C1	C2	O4	123.938
C2	C1	H5	108.340	C2	C1	H6	110.536
C2	C1	H7	110.532	C2	N3	H8	118.593
C2	N3	H9	122.425	N3	C2	O4	122.968
H5	C1	H6	109.441	H5	C1	H7	109.438
H6	C1	H7	108.539	H8	N3	H9	118.981

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: B1B95/3-21G*

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	-0.692
2	C	0.612
3	N	-0.779
4	O	-0.500
5	H	0.250
6	H	0.227
7	H	0.227
8	H	0.332
9	H	0.324

	x	y	z	Total
	-0.311	-3.800	0.001	3.812
CHELPG
AIM
ESP

	x	y	z
x	4.409	-0.024	-0.000
y	-0.024	4.947	-0.000
z	-0.000	-0.000	2.415

<r²>	75.190
(<r²>)^1/2	8.671

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)