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	hartrees
Energy at 0K	-247.105151
Energy at 298.15K	-247.110540
HF Energy	-247.105151
Nuclear repulsion energy	162.180109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3603	33.95
2	A	3511	3469	35.02
3	A	3174	3136	1.76
4	A	3082	3045	10.05
5	A	3072	3034	11.12
6	A	1708	1688	219.45
7	A	1639	1619	36.92
8	A	1558	1539	107.05
9	A	1389	1372	79.10
10	A	1314	1298	37.99
11	A	1245	1230	76.16
12	A	1074	1061	1.83
13	A	997	985	3.41
14	A	982	970	33.17
15	A	958	946	12.88
16	A	791	781	5.54
17	A	789	780	13.50
18	A	604	597	1.62
19	A	593	586	7.88
20	A	452	447	9.21
21	A	451	445	4.81
22	A	265	262	7.09
23	A	146	144	99.18
24	A	105	104	72.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	-0.650	-0.011
C2	-0.476	0.128	-0.010
N3	-1.611	-0.644	-0.017
O4	-0.523	1.356	0.000
C5	1.983	-0.024	0.010
H6	0.749	-1.742	-0.031
H7	-2.505	-0.174	0.071
H8	-1.578	-1.647	0.106
H9	2.013	1.067	0.027
H10	2.926	-0.571	0.009

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4974	2.4135	2.4052	1.3359	1.0934	3.3428	2.5837	2.1009	2.1242
C2	1.4974		1.3721	1.2287	2.4636	2.2360	2.0527	2.0927	2.6603	3.4727
N3	2.4135	1.3721		2.2760	3.6464	2.6027	1.0137	1.0117	4.0070	4.5367
O4	2.4052	1.2287	2.2760		2.8610	3.3495	2.5046	3.1847	2.5530	3.9506
C5	1.3359	2.4636	3.6464	2.8610		2.1158	4.4905	3.9143	1.0912	1.0898
H6	1.0934	2.2360	2.6027	3.3495	2.1158		3.6132	2.3326	3.0807	2.4723
H7	3.3428	2.0527	1.0137	2.5046	4.4905	3.6132		1.7407	4.6853	5.4451
H8	2.5837	2.0927	1.0117	3.1847	3.9143	2.3326	1.7407		4.5016	4.6312
H9	2.1009	2.6603	4.0070	2.5530	1.0912	3.0807	4.6853	4.5016		1.8745
H10	2.1242	3.4727	4.5367	3.9506	1.0898	2.4723	5.4451	4.6312	1.8745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.438	C1	C2	O4	123.539
C1	C5	H9	119.557	C1	C5	H10	121.926
C2	C1	C5	120.700	C2	C1	H6	118.494
C2	N3	H7	117.943	C2	N3	H8	122.046
N3	C2	O4	122.023	C5	C1	H6	120.806
H7	N3	H8	118.503	H9	C5	H10	118.517

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.132
2	C	0.228
3	N	-0.247
4	O	-0.319
5	C	-0.169
6	H	0.072
7	H	0.183
8	H	0.168
9	H	0.110
10	H	0.106

	x	y	z	Total
	-0.508	-3.539	0.002	3.575
CHELPG
AIM
ESP

	x	y	z
x	10.166	0.799	-0.000
y	0.799	7.553	-0.000
z	-0.000	-0.000	4.423

<r²>	116.323
(<r²>)^1/2	10.785

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)