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	hartrees
Energy at 0K	-170.852027
Energy at 298.15K	-170.854405
HF Energy	-170.852027
Nuclear repulsion energy	90.027633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3146	2.47
2	A'	3181	3070	1.36
3	A'	3165	3054	0.91
4	A'	2313	2232	6.18
5	A'	1673	1614	0.68
6	A'	1451	1400	5.23
7	A'	1320	1274	0.27
8	A'	1105	1066	2.77
9	A'	881	850	1.37
10	A'	574	554	0.04
11	A'	235	227	2.92
12	A"	1014	979	22.21
13	A"	983	949	24.25
14	A"	717	692	8.84
15	A"	356	344	0.55

Atom	x (Å)	y (Å)
C1	-0.574	-0.538
N2	-1.074	-1.584
C3	0.000	0.774
H4	-0.712	1.594
C5	1.320	0.985
H6	2.031	0.167
H7	1.722	1.993

	C1	N2	C3	H4	C5	H6	H7
C1		1.1597	1.4321	2.1362	2.4303	2.6988	3.4165
N2	1.1597		2.5914	3.1986	3.5119	3.5651	4.5397
C3	1.4321	2.5914		1.0855	1.3368	2.1201	2.1092
H4	2.1362	3.1986	1.0855		2.1209	3.0919	2.4658
C5	2.4303	3.5119	1.3368	2.1209		1.0841	1.0845
H6	2.6988	3.5651	2.1201	3.0919	1.0841		1.8517
H7	3.4165	4.5397	2.1092	2.4658	1.0845	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.414	C1	C3	C5	122.700
N2	C1	C3	178.065	C3	C5	H6	121.924
C3	C5	H7	120.813	H4	C3	C5	121.886
H6	C5	H7	117.263

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)