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	hartrees
Energy at 0K	-247.006439
Energy at 298.15K	-247.011850
HF Energy	-247.006439
Nuclear repulsion energy	163.081123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3586	41.94
2	A	3642	3461	51.64
3	A	3294	3130	2.25
4	A	3203	3044	9.89
5	A	3188	3030	10.21
6	A	1835	1744	244.05
7	A	1734	1648	30.80
8	A	1652	1570	139.33
9	A	1459	1386	107.25
10	A	1383	1315	48.05
11	A	1307	1242	63.94
12	A	1130	1074	1.57
13	A	1046	994	3.69
14	A	1026	975	38.24
15	A	996	947	11.25
16	A	833	792	6.05
17	A	824	783	28.00
18	A	630	598	8.32
19	A	617	586	9.10
20	A	473	449	9.60
21	A	467	444	5.42
22	A	277	264	7.57
23	A	135	129	42.83
24	A	63	60	219.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.795	-0.657	-0.005
C2	0.474	0.128	-0.002
N3	1.607	-0.630	-0.010
O4	0.505	1.348	-0.001
C5	-1.968	-0.027	0.004
H6	-0.739	-1.744	-0.015
H7	2.496	-0.156	0.033
H8	1.591	-1.634	0.052
H9	-1.990	1.060	0.013
H10	-2.911	-0.564	0.002

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4919	2.4023	2.3888	1.3308	1.0892	3.3290	2.5796	2.0914	2.1183
C2	1.4919		1.3629	1.2204	2.4465	2.2305	2.0419	2.0870	2.6348	3.4553
N3	2.4023	1.3629		2.2641	3.6252	2.5971	1.0080	1.0064	3.9745	4.5190
O4	2.3888	1.2204	2.2641		2.8287	3.3326	2.4955	3.1742	2.5117	3.9143
C5	1.3308	2.4465	3.6252	2.8287		2.1117	4.4654	3.9054	1.0868	1.0857
H6	1.0892	2.2305	2.5971	3.3326	2.1117		3.6038	2.3338	3.0706	2.4728
H7	3.3290	2.0419	1.0080	2.4955	4.4654	3.6038		1.7329	4.6481	5.4227
H8	2.5796	2.0870	1.0064	3.1742	3.9054	2.3338	1.7329		4.4819	4.6286
H9	2.0914	2.6348	3.9745	2.5117	1.0868	3.0706	4.6481	4.4819		1.8662
H10	2.1183	3.4553	4.5190	3.9143	1.0857	2.4728	5.4227	4.6286	1.8662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.521	C1	C2	O4	123.148
C1	C5	H9	119.440	C1	C5	H10	122.144
C2	C1	C5	120.051	C2	C1	H6	118.749
C2	N3	H7	118.136	C2	N3	H8	122.778
N3	C2	O4	122.330	C5	C1	H6	121.200
H7	N3	H8	118.693	H9	C5	H10	118.416

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: PBE1PBE/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	-0.188
2	C	0.595
3	N	-0.809
4	O	-0.519
5	C	-0.359
6	H	0.163
7	H	0.366
8	H	0.358
9	H	0.213
10	H	0.180

	x	y	z	Total
	0.478	-3.517	0.177	3.554
CHELPG
AIM
ESP

	x	y	z
x	8.488	-0.782	-0.006
y	-0.782	6.319	0.010
z	-0.006	0.010	2.463

<r²>	114.515
(<r²>)^1/2	10.701

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)