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	hartrees
Energy at 0K	-168.640666
Energy at 298.15K	-168.642864
Nuclear repulsion energy	88.626671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3167	3.76
2	A'	3488	3065	7.29
3	A'	3443	3026	45.73
4	A'	2404	2113	14.18
5	A'	1819	1599	1.24
6	A'	1551	1363	4.86
7	A'	1399	1230	0.99
8	A'	1164	1023	2.83
9	A'	913	803	0.16
10	A'	590	519	0.24
11	A'	239	210	1.42
12	A"	1087	955	11.52
13	A"	1027	902	18.40
14	A"	742	652	6.36
15	A"	343	302	0.38

Number	Element	Mulliken
1	C	0.064
2	N	-0.174
3	C	-0.082
4	H	0.114
5	C	-0.132
6	H	0.106
7	H	0.103

	x	y	z	Total
	1.537	2.670	0.000	3.081
CHELPG
AIM
ESP

	x	y	z
x	3.835	1.456	0.000
y	1.456	3.941	0.000
z	0.000	0.000	0.767

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: mPW1PW91/STO-3G

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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<r²>	79.162
(<r²>)^1/2	8.897

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)