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	hartrees
Energy at 0K	-170.242063
Energy at 298.15K	-170.244506
HF Energy	-169.766973
Nuclear repulsion energy	90.273282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3120	2.64
2	A'	3316	3063	1.03
3	A'	3284	3034	0.47
4	A'	2472	2284	6.49
5	A'	1787	1651	0.52
6	A'	1519	1403	6.20
7	A'	1386	1281	0.63
8	A'	1165	1076	4.26
9	A'	917	847	1.71
10	A'	598	553	0.09
11	A'	246	227	3.49
12	A"	1051	971	33.87
13	A"	1040	961	29.67
14	A"	734	678	12.63
15	A"	361	333	0.80

Atom	x (Å)	y (Å)
C1	-0.582	-0.532
N2	-1.063	-1.582
C3	0.000	0.784
H4	-0.696	1.610
C5	1.315	0.973
H6	2.011	0.146
H7	1.729	1.970

	C1	N2	C3	H4	C5	H6	H7
C1		1.1543	1.4392	2.1460	2.4213	2.6798	3.4062
N2	1.1543		2.5934	3.2130	3.4900	3.5263	4.5178
C3	1.4392	2.5934		1.0809	1.3284	2.1094	2.0967
H4	2.1460	3.2130	1.0809		2.1101	3.0778	2.4519
C5	2.4213	3.4900	1.3284	2.1101		1.0803	1.0799
H6	2.6798	3.5263	2.1094	3.0778	1.0803		1.8454
H7	3.4062	4.5178	2.0967	2.4519	1.0799	1.8454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.039	C1	C3	C5	122.011
N2	C1	C3	179.185	C3	C5	H6	121.927
C3	C5	H7	120.710	H4	C3	C5	121.950
H6	C5	H7	117.363

All results from a given calculation for C₃H₃N (acrylonitrile)

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

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)