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	hartrees
Energy at 0K	-209.017733
Energy at 298.15K	-209.023302
Nuclear repulsion energy	120.893700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3610	16.29
2	A	3513	3477	13.26
3	A	3066	3034	7.50
4	A	3063	3031	23.97
5	A	2985	2954	12.16
6	A	1745	1727	308.11
7	A	1605	1588	93.31
8	A	1461	1446	11.16
9	A	1441	1426	9.96
10	A	1361	1347	63.51
11	A	1315	1301	105.65
12	A	1098	1087	0.13
13	A	1022	1011	5.42
14	A	954	944	6.82
15	A	823	815	3.04
16	A	670	663	12.13
17	A	525	520	12.14
18	A	511	506	10.78
19	A	418	414	4.44
20	A	172	170	207.39
21	A	25	25	16.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.366	-0.342	-0.000
C2	0.078	0.148	-0.000
N3	1.032	-0.838	-0.000
O4	0.365	1.339	0.000
H5	-1.877	0.071	-0.882
H6	-1.481	-1.436	-0.004
H7	-1.875	0.065	0.886
H8	2.008	-0.559	0.001
H9	0.810	-1.826	0.001

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5242	2.4485	2.4130	1.0995	1.1002	1.0995	3.3805	2.6333
C2	1.5242		1.3723	1.2256	2.1454	2.2221	2.1455	2.0558	2.1052
N3	2.4485	1.3723		2.2773	3.1723	2.5829	3.1700	1.0149	1.0124
O4	2.4130	1.2256	2.2773		2.7227	3.3333	2.7252	2.5107	3.1963
H5	1.0995	2.1454	3.1723	2.7227		1.7884	1.7676	4.0329	3.4046
H6	1.1002	2.2221	2.5829	3.3333	1.7884		1.7884	3.5970	2.3233
H7	1.0995	2.1455	3.1700	2.7252	1.7676	1.7884		4.0308	3.4005
H8	3.3805	2.0558	1.0149	2.5107	4.0329	3.5970	4.0308		1.7434
H9	2.6333	2.1052	1.0124	3.1963	3.4046	2.3233	3.4005	1.7434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	115.316	C1	C2	O4	122.316
C2	C1	H5	108.628	C2	C1	H6	114.748
C2	C1	H7	108.637	C2	N3	H8	118.122
C2	N3	H9	123.250	N3	C2	O4	122.367
H5	C1	H6	108.783	H5	C1	H7	106.995
H6	C1	H7	108.777	H8	N3	H9	118.629

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: PBEPBE/6-311G*

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	-0.728
2	C	0.424
3	N	-0.750
4	O	-0.335
5	H	0.247
6	H	0.206
7	H	0.247
8	H	0.345
9	H	0.344

	x	y	z	Total
	0.069	-3.686	0.003	3.687
CHELPG
AIM
ESP

	x	y	z
x	5.783	-0.248	0.000
y	-0.248	5.766	-0.000
z	0.000	-0.000	3.342

<r²>	75.870
(<r²>)^1/2	8.710

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)