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	hartrees
Energy at 0K	-209.143153
Energy at 298.15K	-209.148785
HF Energy	-208.884459
Nuclear repulsion energy	121.781931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3605	41.86
2	A	3609	3468	37.99
3	A	3151	3029	9.02
4	A	3148	3026	9.76
5	A	3070	2950	7.76
6	A	1750	1682	367.92
7	A	1629	1565	87.48
8	A	1505	1446	8.66
9	A	1488	1430	7.14
10	A	1412	1357	56.05
11	A	1350	1298	130.57
12	A	1122	1079	0.53
13	A	1064	1023	2.52
14	A	992	954	12.14
15	A	850	817	2.18
16	A	670	644	8.23
17	A	545	523	13.36
18	A	528	508	5.21
19	A	432	415	4.39
20	A	163	156	187.31
21	A	18	18	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.369	-0.299	-0.000
C2	0.079	0.154	0.002
N3	0.994	-0.864	-0.030
O4	0.409	1.323	0.004
H5	-2.009	0.575	-0.060
H6	-1.569	-0.955	-0.847
H7	-1.597	-0.851	0.912
H8	1.966	-0.626	0.065
H9	0.724	-1.821	0.099

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5172	2.4301	2.4068	1.0839	1.0897	1.0899	3.3519	2.5898
C2	1.5172		1.3692	1.2149	2.1301	2.1600	2.1555	2.0431	2.0798
N3	2.4301	1.3692		2.2642	3.3294	2.6919	2.7567	1.0051	1.0027
O4	2.4068	1.2149	2.2642		2.5315	3.1347	3.0943	2.4957	3.1613
H5	1.0839	2.1301	3.3294	2.5315		1.7753	1.7732	4.1538	3.6371
H6	1.0897	2.1600	2.6919	3.1347	1.7753		1.7618	3.6657	2.6272
H7	1.0899	2.1555	2.7567	3.0943	1.7732	1.7618		3.6691	2.6433
H8	3.3519	2.0431	1.0051	2.4957	4.1538	3.6657	3.6691		1.7239
H9	2.5898	2.0798	1.0027	3.1613	3.6371	2.6272	2.6433	1.7239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.588	C1	C2	O4	123.132
C2	C1	H5	108.813	C2	C1	H6	110.837
C2	C1	H7	110.466	C2	N3	H8	117.935
C2	N3	H9	121.764	N3	C2	O4	122.265
H5	C1	H6	109.521	H5	C1	H7	109.321
H6	C1	H7	107.862	H8	N3	H9	118.314

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: B2PLYP/aug-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	-0.564
2	C	0.500
3	N	-0.232
4	O	-0.652
5	H	0.240
6	H	0.257
7	H	0.238
8	H	0.127
9	H	0.086

	x	y	z	Total
	-0.172	-3.871	0.009	3.875
CHELPG
AIM
ESP

	x	y	z
x	6.495	-0.211	-0.003
y	-0.211	6.659	-0.000
z	-0.003	-0.000	4.518

<r²>	75.321
(<r²>)^1/2	8.679

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)