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	hartrees
Energy at 0K	-170.899485
Energy at 298.15K	-170.901881
HF Energy	-170.899485
Nuclear repulsion energy	90.415182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3140	1.04
2	A'	3170	3067	0.75
3	A'	3155	3052	0.43
4	A'	2333	2257	9.68
5	A'	1676	1621	1.41
6	A'	1452	1404	7.03
7	A'	1323	1280	0.41
8	A'	1113	1077	2.36
9	A'	883	854	1.63
10	A'	583	564	0.07
11	A'	239	231	3.35
12	A"	1009	976	5.22
13	A"	996	964	49.42
14	A"	714	690	11.55
15	A"	351	339	0.31

Atom	x (Å)	y (Å)
C1	-0.566	-0.543
N2	-1.071	-1.578
C3	0.000	0.771
H4	-0.712	1.585
C5	1.313	0.988
H6	2.025	0.175
H7	1.705	1.995

	C1	N2	C3	H4	C5	H6	H7
C1		1.1505	1.4309	2.1335	2.4238	2.6897	3.4060
N2	1.1505		2.5806	3.1828	3.5014	3.5578	4.5237
C3	1.4309	2.5806		1.0820	1.3304	2.1111	2.0988
H4	2.1335	3.1828	1.0820		2.1111	3.0793	2.4515
C5	2.4238	3.5014	1.3304	2.1111		1.0808	1.0808
H6	2.6897	3.5578	2.1111	3.0793	1.0808		1.8475
H7	3.4060	4.5237	2.0988	2.4515	1.0808	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.510	C1	C3	C5	122.712
N2	C1	C3	177.329	C3	C5	H6	121.877
C3	C5	H7	120.671	H4	C3	C5	121.778
H6	C5	H7	117.452

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)