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	hartrees
Energy at 0K	-208.961924
Energy at 298.15K	-208.967480
HF Energy	-208.961924
Nuclear repulsion energy	120.574157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3575	21.28
2	A	3504	3446	18.27
3	A	3089	3038	8.57
4	A	3080	3029	15.43
5	A	3000	2951	8.48
6	A	1765	1736	271.75
7	A	1593	1567	91.60
8	A	1472	1448	8.19
9	A	1454	1430	6.60
10	A	1373	1350	56.38
11	A	1321	1300	103.50
12	A	1097	1079	0.14
13	A	1028	1011	7.31
14	A	956	940	4.62
15	A	827	814	3.10
16	A	660	649	14.33
17	A	524	515	13.58
18	A	504	496	9.09
19	A	416	409	4.42
20	A	164	161	222.69
21	A	39	39	8.44

Atom	x (Å)	y (Å)	z (Å)
C1	-1.373	-0.326	0.000
C2	0.080	0.150	-0.011
N3	1.020	-0.855	-0.007
O4	0.386	1.342	0.002
H5	-1.956	0.318	-0.674
H6	-1.503	-1.380	-0.300
H7	-1.784	-0.200	1.016
H8	2.002	-0.593	0.039
H9	0.776	-1.841	0.014

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5294	2.4506	2.4245	1.0998	1.1027	1.1033	3.3856	2.6287
C2	1.5294		1.3762	1.2302	2.1479	2.2204	2.1573	2.0611	2.1092
N3	2.4506	1.3762		2.2863	3.2678	2.5936	3.0556	1.0173	1.0157
O4	2.4245	1.2302	2.2863		2.6445	3.3267	2.8490	2.5207	3.2062
H5	1.0998	2.1479	3.2678	2.6445		1.7962	1.7763	4.1236	3.5490
H6	1.1027	2.2204	2.5936	3.3267	1.7962		1.7894	3.6081	2.3461
H7	1.1033	2.1573	3.0556	2.8490	1.7763	1.7894		3.9295	3.2011
H8	3.3856	2.0611	1.0173	2.5207	4.1236	3.6081	3.9295		1.7496
H9	2.6287	2.1092	1.0157	3.2062	3.5490	2.3461	3.2011	1.7496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.902	C1	C2	O4	122.576
C2	C1	H5	108.454	C2	C1	H6	114.065
C2	C1	H7	108.978	C2	N3	H8	118.107
C2	N3	H9	123.009	N3	C2	O4	122.505
H5	C1	H6	109.273	H5	C1	H7	107.458
H6	C1	H7	108.415	H8	N3	H9	118.762

All results from a given calculation for CH₃CONH₂ (Acetamide)

using model chemistry: PBEPBEultrafine/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	-0.576
2	C	0.536
3	N	-0.715
4	O	-0.462
5	H	0.201
6	H	0.152
7	H	0.197
8	H	0.337
9	H	0.329

	x	y	z	Total
	-0.028	-3.583	0.334	3.599
CHELPG
AIM
ESP

	x	y	z
x	5.326	-0.238	0.005
y	-0.238	5.542	-0.008
z	0.005	-0.008	2.971

<r²>	75.855
(<r²>)^1/2	8.709

All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CONH₂ (Acetamide)