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	hartrees
Energy at 0K	-247.238295
Energy at 298.15K	-247.243689
HF Energy	-247.238295
Nuclear repulsion energy	162.178784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3619	31.99
2	A	3534	3483	34.22
3	A	3189	3143	3.63
4	A	3100	3055	11.63
5	A	3088	3043	15.25
6	A	1714	1689	234.41
7	A	1643	1620	46.91
8	A	1591	1568	99.63
9	A	1411	1390	64.80
10	A	1326	1307	35.67
11	A	1257	1239	121.39
12	A	1087	1071	3.27
13	A	1012	997	6.30
14	A	988	973	35.83
15	A	958	945	14.18
16	A	790	778	6.36
17	A	789	778	15.23
18	A	604	595	6.63
19	A	598	589	2.01
20	A	462	455	4.56
21	A	450	443	10.40
22	A	274	270	6.95
23	A	140	138	132.55
24	A	92	91	70.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	-0.644	0.000
C2	-0.478	0.133	0.000
N3	-1.607	-0.648	-0.000
O4	-0.530	1.357	0.000
C5	1.986	-0.025	-0.000
H6	0.746	-1.733	0.001
H7	-2.508	-0.193	0.000
H8	-1.571	-1.655	0.000
H9	2.032	1.061	-0.001
H10	2.921	-0.580	-0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4986	2.4112	2.4054	1.3346	1.0905	3.3421	2.5816	2.1014	2.1182
C2	1.4986		1.3735	1.2259	2.4693	2.2314	2.0558	2.0961	2.6758	3.4728
N3	2.4112	1.3735		2.2768	3.6475	2.5915	1.0091	1.0076	4.0208	4.5290
O4	2.4054	1.2259	2.2768		2.8718	3.3438	2.5124	3.1877	2.5791	3.9581
C5	1.3346	2.4693	3.6475	2.8718		2.1104	4.4972	3.9135	1.0878	1.0868
H6	1.0905	2.2314	2.5915	3.3438	2.1104		3.6002	2.3190	3.0759	2.4615
H7	3.3421	2.0558	1.0091	2.5124	4.4972	3.6002		1.7368	4.7094	5.4425
H8	2.5816	2.0961	1.0076	3.1877	3.9135	2.3190	1.7368		4.5126	4.6194
H9	2.1014	2.6758	4.0208	2.5791	1.0878	3.0759	4.7094	4.5126		1.8669
H10	2.1182	3.4728	4.5290	3.9581	1.0868	2.4615	5.4425	4.6194	1.8669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.117	C1	C2	O4	123.679
C1	C5	H9	119.992	C1	C5	H10	121.705
C2	C1	C5	121.173	C2	C1	H6	118.195
C2	N3	H7	118.475	C2	N3	H8	122.616
N3	C2	O4	122.204	C5	C1	H6	120.633
H7	N3	H8	118.909	H9	C5	H10	118.303

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B97D3/TZVP

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	-0.145
2	C	0.209
3	N	-0.357
4	O	-0.330
5	C	-0.206
6	H	0.103
7	H	0.240
8	H	0.233
9	H	0.139
10	H	0.113

	x	y	z	Total
	-0.406	-3.618	0.002	3.641
CHELPG
AIM
ESP

	x	y	z
x	9.780	0.887	-0.001
y	0.887	7.312	-0.000
z	-0.001	-0.000	4.084

<r²>	116.443
(<r²>)^1/2	10.791

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)