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	hartrees
Energy at 0K	-209.197309
Energy at 298.15K	-209.203035
Nuclear repulsion energy	121.720039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3617	40.14
2	A	3628	3477	35.46
3	A	3188	3055	6.17
4	A	3153	3022	11.51
5	A	3072	2943	6.91
6	A	1791	1716	383.66
7	A	1623	1556	112.63
8	A	1469	1407	15.80
9	A	1447	1387	9.74
10	A	1395	1337	120.95
11	A	1340	1284	43.50
12	A	1116	1070	0.44
13	A	1040	996	3.82
14	A	979	938	7.78
15	A	864	828	1.31
16	A	662	634	8.07
17	A	548	525	14.35
18	A	522	500	6.74
19	A	423	405	4.39
20	A	208	199	187.28
21	A	41	39	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.361	-0.328	-0.001
C2	0.074	0.145	-0.009
N3	1.019	-0.837	-0.003
O4	0.374	1.327	0.000
H5	-1.967	0.380	-0.573
H6	-1.482	-1.338	-0.411
H7	-1.724	-0.327	1.035
H8	1.989	-0.567	0.036
H9	0.783	-1.813	-0.004

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5108	2.4339	2.3981	1.0934	1.0963	1.0977	3.3587	2.6079
C2	1.5108		1.3633	1.2195	2.1300	2.1869	2.1321	2.0440	2.0832
N3	2.4339	1.3633		2.2582	3.2744	2.5837	2.9773	1.0075	1.0051
O4	2.3981	1.2195	2.2582		2.5897	3.2738	2.8651	2.4894	3.1673
H5	1.0934	2.1300	3.2744	2.5897		1.7919	1.7726	4.1130	3.5631
H6	1.0963	2.1869	2.5837	3.2738	1.7919		1.7807	3.5840	2.3501
H7	1.0977	2.1321	2.9773	2.8651	1.7726	1.7807		3.8529	3.0941
H8	3.3587	2.0440	1.0075	2.4894	4.1130	3.5840	3.8529		1.7354
H9	2.6079	2.0832	1.0051	3.1673	3.5631	2.3501	3.0941	1.7354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	115.641	C1	C2	O4	122.521
C2	C1	H5	108.689	C2	C1	H6	113.065
C2	C1	H7	108.613	C2	N3	H8	118.347
C2	N3	H9	122.473	N3	C2	O4	121.827
H5	C1	H6	109.839	H5	C1	H7	107.997
H6	C1	H7	108.511	H8	N3	H9	119.144

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.361
2	C	0.602
3	N	-0.037
4	O	-0.629
5	H	-0.054
6	H	-0.147
7	H	0.005
8	H	-0.057
9	H	-0.043

	x	y	z	Total
	-0.237	-3.931	0.078	3.939
CHELPG
AIM
ESP

	x	y	z
x	6.375	-0.156	-0.032
y	-0.156	6.562	-0.007
z	-0.032	-0.007	4.449

<r²>	75.144
(<r²>)^1/2	8.669

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)