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	hartrees
Energy at 0K	-170.894662
Energy at 298.15K	-170.897061
HF Energy	-170.894662
Nuclear repulsion energy	90.334995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3138	1.52
2	A'	3174	3064	0.81
3	A'	3159	3050	0.50
4	A'	2343	2262	8.94
5	A'	1679	1621	1.23
6	A'	1452	1402	7.34
7	A'	1326	1281	0.27
8	A'	1115	1077	3.28
9	A'	884	853	1.37
10	A'	585	565	0.00
11	A'	240	232	2.61
12	A"	1010	975	7.51
13	A"	995	960	56.51
14	A"	716	691	12.13
15	A"	352	339	0.16

Atom	x (Å)	y (Å)
C1	-0.578	-0.535
N2	-1.065	-1.581
C3	0.000	0.769
H4	-0.704	1.594
C5	1.315	0.985
H6	2.027	0.170
H7	1.707	1.993

	C1	N2	C3	H4	C5	H6	H7
C1		1.1539	1.4265	2.1325	2.4271	2.6988	3.4075
N2	1.1539		2.5803	3.1951	3.4994	3.5538	4.5230
C3	1.4265	2.5803		1.0843	1.3323	2.1141	2.1004
H4	2.1325	3.1951	1.0843		2.1090	3.0804	2.4443
C5	2.4271	3.4994	1.3323	2.1090		1.0823	1.0819
H6	2.6988	3.5538	2.1141	3.0804	1.0823		1.8507
H7	3.4075	4.5230	2.1004	2.4443	1.0819	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.604	C1	C3	C5	123.189
N2	C1	C3	178.904	C3	C5	H6	121.880
C3	C5	H7	120.563	H4	C3	C5	121.207
H6	C5	H7	117.557

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)