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	hartrees
Energy at 0K	-170.432959
Energy at 298.15K	-170.435346
HF Energy	-169.782937
Nuclear repulsion energy	89.957531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3132	1.02
2	A'	3246	3075	0.93
3	A'	3209	3040	0.08
4	A'	2346	2222	2.47
5	A'	1698	1609	0.75
6	A'	1463	1386	5.89
7	A'	1336	1266	0.61
8	A'	1119	1060	2.69
9	A'	882	835	1.33
10	A'	574	543	0.14
11	A'	237	224	3.63
12	A"	1021	968	25.30
13	A"	1000	947	22.00
14	A"	714	676	9.89
15	A"	356	337	0.84

Atom	x (Å)	y (Å)
C1	-0.582	-0.535
N2	-1.070	-1.586
C3	0.000	0.783
H4	-0.703	1.608
C5	1.322	0.979
H6	2.022	0.152
H7	1.733	1.980

	C1	N2	C3	H4	C5	H6	H7
C1		1.1588	1.4408	2.1457	2.4323	2.6931	3.4189
N2	1.1588		2.5995	3.2145	3.5068	3.5468	4.5363
C3	1.4408	2.5995		1.0833	1.3363	2.1180	2.1067
H4	2.1457	3.2145	1.0833		2.1201	3.0890	2.4646
C5	2.4323	3.5068	1.3363	2.1201		1.0831	1.0830
H6	2.6931	3.5468	2.1180	3.0890	1.0831		1.8510
H7	3.4189	4.5363	2.1067	2.4646	1.0830	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.717	C1	C3	C5	122.252
N2	C1	C3	178.947	C3	C5	H6	121.841
C3	C5	H7	120.748	H4	C3	C5	122.031
H6	C5	H7	117.412

All results from a given calculation for C₃H₃N (acrylonitrile)

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

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)