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	hartrees
Energy at 0K	-247.027667
Energy at 298.15K	-247.033074
Nuclear repulsion energy	163.098426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3585	40.76
2	A	3638	3460	50.08
3	A	3294	3132	2.56
4	A	3203	3046	9.78
5	A	3187	3031	11.40
6	A	1832	1742	242.70
7	A	1732	1647	31.06
8	A	1652	1571	138.08
9	A	1459	1387	105.34
10	A	1383	1315	48.73
11	A	1306	1242	65.05
12	A	1129	1074	1.66
13	A	1046	994	3.62
14	A	1026	976	37.39
15	A	996	947	11.16
16	A	833	792	6.04
17	A	824	784	27.68
18	A	630	599	8.32
19	A	617	587	9.15
20	A	473	450	9.41
21	A	467	444	5.39
22	A	277	264	7.59
23	A	136	129	38.27
24	A	61	58	223.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-0.656	-0.012
C2	-0.477	0.132	-0.015
N3	-1.607	-0.632	0.024
O4	-0.504	1.350	-0.007
C5	1.969	-0.030	0.009
H6	0.734	-1.744	-0.035
H7	-2.500	-0.163	0.013
H8	-1.590	-1.637	-0.040
H9	2.004	1.057	0.032
H10	2.911	-0.571	0.025

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4959	2.4018	2.3894	1.3313	1.0899	3.3307	2.5784	2.0968	2.1184
C2	1.4959		1.3648	1.2182	2.4517	2.2328	2.0442	2.0902	2.6477	3.4604
N3	2.4018	1.3648		2.2690	3.6266	2.5917	1.0084	1.0067	3.9860	4.5182
O4	2.3894	1.2182	2.2690		2.8320	3.3322	2.5048	3.1786	2.5247	3.9182
C5	1.3313	2.4517	3.6266	2.8320		2.1133	4.4707	3.9054	1.0873	1.0864
H6	1.0899	2.2328	2.5917	3.3322	2.1133		3.5991	2.3259	3.0756	2.4735
H7	3.3307	2.0442	1.0084	2.5048	4.4707	3.5991		1.7327	4.6654	5.4257
H8	2.5784	2.0902	1.0067	3.1786	3.9054	2.3259	1.7327		4.4914	4.6255
H9	2.0968	2.6477	3.9860	2.5247	1.0873	3.0756	4.6654	4.4914		1.8639
H10	2.1184	3.4604	4.5182	3.9182	1.0864	2.4735	5.4257	4.6255	1.8639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.113	C1	C2	O4	123.042
C1	C5	H9	119.872	C1	C5	H10	122.047
C2	C1	C5	120.157	C2	C1	H6	118.578
C2	N3	H7	118.158	C2	N3	H8	122.898
N3	C2	O4	122.801	C5	C1	H6	121.264
H7	N3	H8	118.592	H9	C5	H10	118.070

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: HSEh1PBE/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	-0.182
2	C	0.593
3	N	-0.805
4	O	-0.518
5	C	-0.355
6	H	0.159
7	H	0.365
8	H	0.356
9	H	0.210
10	H	0.178

	x	y	z	Total
	0.480	-3.518	0.178	3.555
CHELPG
AIM
ESP

	x	y	z
x	8.508	-0.781	-0.006
y	-0.781	6.330	0.010
z	-0.006	0.010	2.460

<r²>	114.489
(<r²>)^1/2	10.700

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)