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	hartrees
Energy at 0K	-247.270210
Energy at 298.15K	-247.275849
Nuclear repulsion energy	162.877676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3617	44.12
2	A	3630	3478	50.65
3	A	3284	3147	1.24
4	A	3192	3059	12.15
5	A	3175	3042	5.83
6	A	1783	1709	286.89
7	A	1714	1643	37.23
8	A	1621	1553	132.08
9	A	1436	1376	114.36
10	A	1361	1305	42.48
11	A	1287	1233	67.90
12	A	1112	1065	1.94
13	A	1032	989	3.06
14	A	1018	976	43.59
15	A	1007	965	7.20
16	A	826	792	4.93
17	A	824	790	17.04
18	A	621	595	3.10
19	A	613	588	11.17
20	A	475	455	11.57
21	A	464	445	5.46
22	A	271	260	7.52
23	A	203	194	172.15
24	A	119	114	13.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	-0.649	0.000
C2	-0.476	0.128	0.000
N3	-1.606	-0.635	-0.000
O4	-0.516	1.348	0.000
C5	1.975	-0.025	-0.000
H6	0.741	-1.740	0.001
H7	-2.499	-0.170	0.000
H8	-1.577	-1.640	0.000
H9	2.010	1.065	-0.001
H10	2.914	-0.575	-0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4916	2.4035	2.3908	1.3331	1.0919	3.3313	2.5730	2.0991	2.1181
C2	1.4916		1.3637	1.2211	2.4556	2.2290	2.0452	2.0830	2.6560	3.4621
N3	2.4035	1.3637		2.2633	3.6329	2.5940	1.0071	1.0054	3.9952	4.5206
O4	2.3908	1.2211	2.2633		2.8446	3.3341	2.4975	3.1713	2.5416	3.9328
C5	1.3331	2.4556	3.6329	2.8446		2.1129	4.4767	3.9024	1.0897	1.0885
H6	1.0919	2.2290	2.5940	3.3341	2.1129		3.6005	2.3204	3.0778	2.4654
H7	3.3313	2.0452	1.0071	2.4975	4.4767	3.6005		1.7355	4.6747	5.4285
H8	2.5730	2.0830	1.0054	3.1713	3.9024	2.3204	1.7355		4.4922	4.6159
H9	2.0991	2.6560	3.9952	2.5416	1.0897	3.0778	4.6747	4.4922		1.8727
H10	2.1181	3.4621	4.5206	3.9328	1.0885	2.4654	5.4285	4.6159	1.8727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.577	C1	C2	O4	123.294
C1	C5	H9	119.751	C1	C5	H10	121.677
C2	C1	C5	120.661	C2	C1	H6	118.444
C2	N3	H7	118.456	C2	N3	H8	122.379
N3	C2	O4	122.130	C5	C1	H6	120.895
H7	N3	H8	119.165	H9	C5	H10	118.572

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.237
2	C	0.628
3	N	-0.110
4	O	-0.629
5	C	0.294
6	H	-0.689
7	H	-0.019
8	H	-0.046
9	H	-0.322
10	H	-0.345

	x	y	z	Total
	-0.336	-3.640	0.002	3.655
CHELPG
AIM
ESP

	x	y	z
x	10.071	0.724	0.000
y	0.724	7.688	0.000
z	0.000	0.000	5.110

<r²>	115.500
(<r²>)^1/2	10.747

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)