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	hartrees
Energy at 0K	-169.841430
Energy at 298.15K	-169.843981
Nuclear repulsion energy	90.181177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3127	1.54
2	A'	3212	3050	0.74
3	A'	3199	3038	0.12
4	A'	2362	2243	4.20
5	A'	1702	1617	0.96
6	A'	1501	1425	8.75
7	A'	1366	1297	0.02
8	A'	1156	1098	5.86
9	A'	900	855	0.82
10	A'	631	600	0.09
11	A'	269	255	1.27
12	A"	1039	987	4.00
13	A"	1019	967	79.30
14	A"	776	737	14.27
15	A"	406	385	0.45

Number	Element	Mulliken
1	C	0.307
2	N	-0.492
3	C	-0.212
4	H	0.277
5	C	-0.373
6	H	0.250
7	H	0.243

	x	y	z	Total
	1.906	3.204	0.000	3.728
CHELPG
AIM
ESP

	x	y	z
x	5.852	1.876	0.000
y	1.876	5.754	0.000
z	0.000	0.000	1.657

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: mPW1PW91/3-21G*

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>	77.919
(<r²>)^1/2	8.827

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)