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	hartrees
Energy at 0K	-170.338702
Energy at 298.15K	-170.341054
HF Energy	-169.764759
Nuclear repulsion energy	89.656260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3127	3.62
2	A'	3229	3067	1.22
3	A'	3201	3040	0.98
4	A'	2359	2240	1.17
5	A'	1718	1632	1.20
6	A'	1479	1405	4.84
7	A'	1349	1281	0.40
8	A'	1135	1078	3.57
9	A'	893	848	1.17
10	A'	574	545	0.02
11	A'	236	224	3.09
12	A"	1004	953	33.76
13	A"	976	927	25.69
14	A"	700	665	10.62
15	A"	346	329	0.62

Atom	x (Å)	y (Å)
C1	-0.582	-0.536
N2	-1.076	-1.592
C3	0.000	0.786
H4	-0.705	1.615
C5	1.326	0.982
H6	2.032	0.155
H7	1.739	1.987

	C1	N2	C3	H4	C5	H6	H7
C1		1.1653	1.4447	2.1545	2.4385	2.7035	3.4288
N2	1.1653		2.6098	3.2279	3.5205	3.5646	4.5534
C3	1.4447	2.6098		1.0881	1.3406	2.1274	2.1138
H4	2.1545	3.2279	1.0881		2.1275	3.1017	2.4727
C5	2.4385	3.5205	1.3406	2.1275		1.0872	1.0867
H6	2.7035	3.5646	2.1274	3.1017	1.0872		1.8555
H7	3.4288	4.5534	2.1138	2.4727	1.0867	1.8555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.850	C1	C3	C5	122.168
N2	C1	C3	178.693	C3	C5	H6	122.051
C3	C5	H7	120.759	H4	C3	C5	121.982
H6	C5	H7	117.190

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: CCSD=FULL/6-31G*

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: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)