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	hartrees
Energy at 0K	-247.125171
Energy at 298.15K	-247.130730
HF Energy	-247.125171
Nuclear repulsion energy	163.620876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3623	42.91
2	A	3631	3489	50.17
3	A	3258	3132	1.38
4	A	3171	3048	11.96
5	A	3158	3035	6.49
6	A	1798	1728	262.19
7	A	1710	1644	32.24
8	A	1620	1557	132.14
9	A	1439	1383	107.43
10	A	1365	1312	42.47
11	A	1293	1243	69.36
12	A	1117	1074	1.75
13	A	1036	996	3.16
14	A	1022	982	44.95
15	A	1011	971	3.25
16	A	828	796	20.04
17	A	823	791	5.65
18	A	624	600	2.33
19	A	617	593	10.25
20	A	473	454	9.01
21	A	466	448	5.07
22	A	275	265	7.44
23	A	158	151	125.53
24	A	106	102	59.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.795	-0.649	0.014
C2	0.477	0.133	0.016
N3	1.598	-0.635	-0.024
O4	0.511	1.344	0.007
C5	-1.964	-0.027	-0.010
H6	-0.737	-1.733	0.034
H7	2.491	-0.174	-0.014
H8	1.569	-1.634	0.037
H9	-1.998	1.056	-0.034
H10	-2.901	-0.570	-0.026

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4927	2.3943	2.3825	1.3241	1.0859	3.3203	2.5614	2.0871	2.1069
C2	1.4927		1.3597	1.2120	2.4461	2.2251	2.0374	2.0772	2.6422	3.4497
N3	2.3943	1.3597		2.2582	3.6142	2.5809	1.0041	1.0020	3.9745	4.4995
O4	2.3825	1.2120	2.2582		2.8292	3.3200	2.4949	3.1608	2.5258	3.9117
C5	1.3241	2.4461	3.6142	2.8292		2.1023	4.4572	3.8816	1.0838	1.0827
H6	1.0859	2.2251	2.5809	3.3200	2.1023		3.5841	2.3072	3.0619	2.4573
H7	3.3203	2.0374	1.0041	2.4949	4.4572	3.5841		1.7279	4.6546	5.4057
H8	2.5614	2.0772	1.0020	3.1608	3.8816	2.3072	1.7279		4.4685	4.5945
H9	2.0871	2.6422	3.9745	2.5258	1.0838	3.0619	4.6546	4.4685		1.8598
H10	2.1069	3.4497	4.4995	3.9117	1.0827	2.4573	5.4057	4.5945	1.8598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.070	C1	C2	O4	123.163
C1	C5	H9	119.840	C1	C5	H10	121.866
C2	C1	C5	120.426	C2	C1	H6	118.432
C2	N3	H7	118.287	C2	N3	H8	122.447
N3	C2	O4	122.720	C5	C1	H6	121.142
H7	N3	H8	118.928	H9	C5	H10	118.284

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.149
2	C	0.255
3	N	-0.223
4	O	-0.338
5	C	-0.230
6	H	0.102
7	H	0.160
8	H	0.158
9	H	0.140
10	H	0.127

	x	y	z	Total
	0.468	-3.577	-0.002	3.608
CHELPG
AIM
ESP

	x	y	z
x	9.350	-0.778	-0.000
y	-0.778	6.988	0.000
z	-0.000	0.000	3.882

<r²>	114.336
(<r²>)^1/2	10.693

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)