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	hartrees
Energy at 0K	-209.119389
Energy at 298.15K	-209.125032
Nuclear repulsion energy	121.861967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3583	35.68
2	A	3640	3456	36.66
3	A	3191	3030	8.18
4	A	3179	3018	14.33
5	A	3096	2939	6.65
6	A	1853	1759	329.80
7	A	1654	1570	117.36
8	A	1520	1443	10.94
9	A	1502	1425	6.55
10	A	1429	1356	84.65
11	A	1376	1306	89.03
12	A	1137	1080	0.51
13	A	1067	1013	9.11
14	A	997	946	5.69
15	A	863	820	1.82
16	A	680	646	18.22
17	A	544	516	15.29
18	A	523	497	7.82
19	A	425	404	4.31
20	A	174	165	244.89
21	A	30	28	8.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.357	-0.336	0.000
C2	0.077	0.147	-0.003
N3	1.022	-0.833	-0.020
O4	0.365	1.328	0.003
H5	-1.896	0.171	-0.801
H6	-1.462	-1.415	-0.126
H7	-1.824	-0.043	0.943
H8	1.989	-0.558	0.049
H9	0.794	-1.807	0.069

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5134	2.4310	2.3948	1.0904	1.0914	1.0918	3.3534	2.6072
C2	1.5134		1.3615	1.2158	2.1284	2.1958	2.1316	2.0376	2.0825
N3	2.4310	1.3615		2.2587	3.1834	2.5534	3.1066	1.0071	1.0045
O4	2.3948	1.2158	2.2587		2.6644	3.2981	2.7480	2.4883	3.1649
H5	1.0904	2.1284	3.1834	2.6644		1.7776	1.7583	4.0426	3.4506
H6	1.0914	2.1958	2.5534	3.2981	1.7776		1.7765	3.5595	2.2978
H7	1.0918	2.1316	3.1066	2.7480	1.7583	1.7765		3.9491	3.2754
H8	3.3534	2.0376	1.0071	2.4883	4.0426	3.5595	3.9491		1.7289
H9	2.6072	2.0825	1.0045	3.1649	3.4506	2.2978	3.2754	1.7289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	115.373	C1	C2	O4	122.304
C2	C1	H5	108.559	C2	C1	H6	113.935
C2	C1	H7	108.737	C2	N3	H8	117.919
C2	N3	H9	122.615	N3	C2	O4	122.322
H5	C1	H6	109.119	H5	C1	H7	107.366
H6	C1	H7	108.925	H8	N3	H9	118.507

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: B1B95/6-31G*

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	-0.581
2	C	0.579
3	N	-0.773
4	O	-0.499
5	H	0.207
6	H	0.158
7	H	0.204
8	H	0.357
9	H	0.348

	x	y	z	Total
	-0.075	-3.727	0.280	3.738
CHELPG
AIM
ESP

	x	y	z
x	4.954	-0.204	-0.000
y	-0.204	5.263	-0.000
z	-0.000	-0.000	2.904

<r²>	74.545
(<r²>)^1/2	8.634

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)