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	hartrees
Energy at 0K	-209.223806
Energy at 298.15K	-209.229507
HF Energy	-209.223806
Nuclear repulsion energy	121.973196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3617	38.61
2	A	3609	3483	33.68
3	A	3138	3028	10.31
4	A	3134	3024	7.84
5	A	3055	2948	7.08
6	A	1776	1714	382.33
7	A	1617	1561	102.30
8	A	1485	1433	11.20
9	A	1464	1413	7.73
10	A	1392	1343	79.94
11	A	1345	1298	102.80
12	A	1117	1078	0.25
13	A	1049	1012	3.61
14	A	982	948	8.89
15	A	849	820	2.28
16	A	672	648	8.23
17	A	544	525	13.24
18	A	526	507	5.69
19	A	429	414	4.78
20	A	209	202	184.00
21	A	23	22	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.368	-0.297	-0.000
C2	0.079	0.154	0.002
N3	0.993	-0.861	-0.029
O4	0.409	1.320	0.004
H5	-2.008	0.578	-0.060
H6	-1.570	-0.954	-0.848
H7	-1.598	-0.850	0.913
H8	1.965	-0.623	0.063
H9	0.723	-1.820	0.097

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5157	2.4270	2.4022	1.0860	1.0918	1.0920	3.3496	2.5885
C2	1.5157		1.3659	1.2114	2.1304	2.1614	2.1570	2.0409	2.0782
N3	2.4270	1.3659		2.2579	3.3278	2.6923	2.7569	1.0056	1.0034
O4	2.4022	1.2114	2.2579		2.5284	3.1327	3.0924	2.4902	3.1563
H5	1.0860	2.1304	3.3278	2.5284		1.7780	1.7760	4.1524	3.6376
H6	1.0918	2.1614	2.6923	3.1327	1.7780		1.7644	3.6663	2.6275
H7	1.0920	2.1570	2.7569	3.0924	1.7760	1.7644		3.6705	2.6450
H8	3.3496	2.0409	1.0056	2.4902	4.1524	3.6663	3.6705		1.7247
H9	2.5885	2.0782	1.0034	3.1563	3.6376	2.6275	2.6450	1.7247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.656	C1	C2	O4	123.107
C2	C1	H5	108.818	C2	C1	H6	110.929
C2	C1	H7	110.564	C2	N3	H8	117.964
C2	N3	H9	121.841	N3	C2	O4	122.223
H5	C1	H6	109.457	H5	C1	H7	109.258
H6	C1	H7	107.791	H8	N3	H9	118.292

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: B3PW91/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	-0.504
2	C	0.610
3	N	-0.177
4	O	-0.684
5	H	0.203
6	H	0.221
7	H	0.200
8	H	0.082
9	H	0.049

	x	y	z	Total
	-0.142	-3.878	0.010	3.881
CHELPG
AIM
ESP

	x	y	z
x	6.491	-0.200	-0.004
y	-0.200	6.574	-0.001
z	-0.004	-0.001	4.471

<r²>	74.905
(<r²>)^1/2	8.655

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)