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	hartrees
Energy at 0K	-247.248772
Energy at 298.15K	-247.254343
Nuclear repulsion energy	163.527407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3612	30.19
2	A	3633	3483	39.77
3	A	3261	3126	4.57
4	A	3171	3040	14.40
5	A	3157	3026	12.42
6	A	1810	1735	271.60
7	A	1716	1645	31.68
8	A	1654	1586	134.86
9	A	1444	1385	102.01
10	A	1371	1315	49.89
11	A	1296	1243	71.84
12	A	1124	1077	1.76
13	A	1042	999	3.73
14	A	1016	974	42.31
15	A	988	947	11.90
16	A	825	791	27.27
17	A	824	790	5.77
18	A	630	604	4.30
19	A	618	592	9.87
20	A	471	452	13.57
21	A	464	444	5.10
22	A	279	267	7.51
23	A	171	164	193.12
24	A	113	109	50.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-0.656	0.000
C2	-0.474	0.129	0.000
N3	-1.605	-0.627	-0.000
O4	-0.500	1.344	0.000
C5	1.962	-0.028	-0.000
H6	0.739	-1.741	0.000
H7	-2.493	-0.157	0.001
H8	-1.589	-1.629	0.001
H9	1.983	1.056	-0.000
H10	2.904	-0.562	-0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4911	2.3990	2.3814	1.3258	1.0866	3.3248	2.5736	2.0844	2.1122
C2	1.4911		1.3607	1.2144	2.4403	2.2296	2.0400	2.0823	2.6257	3.4476
N3	2.3990	1.3607		2.2590	3.6164	2.5959	1.0046	1.0028	3.9630	4.5094
O4	2.3814	1.2144	2.2590		2.8177	3.3243	2.4955	3.1659	2.4995	3.9007
C5	1.3258	2.4403	3.6164	2.8177		2.1044	4.4568	3.8946	1.0842	1.0830
H6	1.0866	2.2296	2.5959	3.3243	2.1044		3.5998	2.3308	3.0611	2.4649
H7	3.3248	2.0400	1.0046	2.4955	4.4568	3.5998		1.7275	4.6380	5.4124
H8	2.5736	2.0823	1.0028	3.1659	3.8946	2.3308	1.7275		4.4685	4.6176
H9	2.0844	2.6257	3.9630	2.4995	1.0842	3.0611	4.6380	4.4685		1.8615
H10	2.1122	3.4476	4.5094	3.9007	1.0830	2.4649	5.4124	4.6176	1.8615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.462	C1	C2	O4	123.012
C1	C5	H9	119.404	C1	C5	H10	122.205
C2	C1	C5	119.952	C2	C1	H6	118.913
C2	N3	H7	118.410	C2	N3	H8	122.822
N3	C2	O4	122.526	C5	C1	H6	121.135
H7	N3	H8	118.768	H9	C5	H10	118.391

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B1B95/6-311G*

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	-0.321
2	C	0.504
3	N	-0.812
4	O	-0.371
5	C	-0.383
6	H	0.198
7	H	0.363
8	H	0.359
9	H	0.243
10	H	0.220

	x	y	z	Total
	-0.552	-3.567	0.004	3.609
CHELPG
AIM
ESP

	x	y	z
x	8.809	0.826	-0.000
y	0.826	6.537	-0.000
z	-0.000	-0.000	3.073

<r²>	114.175
(<r²>)^1/2	10.685

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)