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	hartrees
Energy at 0K	-170.315075
Energy at 298.15K	-170.317419
HF Energy	-169.764964
Nuclear repulsion energy	89.669791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3121	3.58
2	A'	3234	3061	1.13
3	A'	3205	3034	0.49
4	A'	2373	2247	0.22
5	A'	1728	1636	3.05
6	A'	1482	1402	3.82
7	A'	1351	1279	0.29
8	A'	1137	1076	3.74
9	A'	895	847	1.26
10	A'	574	544	0.03
11	A'	236	223	3.24
12	A"	1006	952	30.72
13	A"	974	922	30.62
14	A"	699	661	10.13
15	A"	339	321	0.70

Atom	x (Å)	y (Å)
C1	-0.582	-0.538
N2	-1.075	-1.592
C3	0.000	0.786
H4	-0.706	1.614
C5	1.325	0.983
H6	2.032	0.156
H7	1.738	1.989

	C1	N2	C3	H4	C5	H6	H7
C1		1.1644	1.4459	2.1557	2.4391	2.7037	3.4296
N2	1.1644		2.6101	3.2279	3.5207	3.5651	4.5538
C3	1.4459	2.6101		1.0882	1.3400	2.1270	2.1134
H4	2.1557	3.2279	1.0882		2.1270	3.1014	2.4721
C5	2.4391	3.5207	1.3400	2.1270		1.0873	1.0869
H6	2.7037	3.5651	2.1270	3.1014	1.0873		1.8558
H7	3.4296	4.5538	2.1134	2.4721	1.0869	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.855	C1	C3	C5	122.169
N2	C1	C3	178.626	C3	C5	H6	122.047
C3	C5	H7	120.756	H4	C3	C5	121.976
H6	C5	H7	117.197

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)