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	hartrees
Energy at 0K	-170.635624
Energy at 298.15K	-170.637906
Nuclear repulsion energy	89.239223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3183	1.13
2	A'	3112	3093	0.75
3	A'	3098	3079	0.36
4	A'	2236	2223	5.17
5	A'	1623	1613	1.74
6	A'	1386	1378	6.77
7	A'	1265	1257	0.11
8	A'	1068	1062	2.43
9	A'	868	863	0.96
10	A'	554	551	0.05
11	A'	224	223	2.50
12	A"	958	953	15.54
13	A"	946	940	39.17
14	A"	684	680	9.35
15	A"	327	325	0.11

Number	Element	Mulliken
1	C	-0.172
2	N	-0.240
3	C	1.219
4	H	-0.556
5	C	0.600
6	H	-0.450
7	H	-0.401

	x	y	z	Total
	1.974	3.401	0.000	3.932
CHELPG
AIM
ESP

	x	y	z
x	7.698	2.221	0.000
y	2.221	7.865	0.000
z	0.000	0.000	4.358

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: PBEPBE/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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<r²>	79.790
(<r²>)^1/2	8.933

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)