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	hartrees
Energy at 0K	-169.813221
Energy at 298.15K	-169.815767
Nuclear repulsion energy	90.209394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3145	2.00
2	A'	3206	3067	0.79
3	A'	3194	3055	0.10
4	A'	2355	2253	3.43
5	A'	1697	1624	0.95
6	A'	1494	1429	7.96
7	A'	1359	1301	0.02
8	A'	1148	1099	5.57
9	A'	895	856	0.85
10	A'	626	599	0.10
11	A'	267	255	1.24
12	A"	1035	990	4.59
13	A"	1014	970	74.91
14	A"	773	740	13.54
15	A"	406	388	0.40

Atom	x (Å)	y (Å)
C1	-0.584	-0.523
N2	-1.065	-1.583
C3	0.000	0.771
H4	-0.694	1.605
C5	1.318	0.977
H6	2.023	0.154
H7	1.723	1.981

	C1	N2	C3	H4	C5	H6	H7
C1		1.1644	1.4196	2.1309	2.4220	2.6927	3.4043
N2	1.1644		2.5839	3.2096	3.4977	3.5431	4.5250
C3	1.4196	2.5839		1.0850	1.3341	2.1145	2.1051
H4	2.1309	3.2096	1.0850		2.1080	3.0798	2.4458
C5	2.4220	3.4977	1.3341	2.1080		1.0830	1.0826
H6	2.6927	3.5431	2.1145	3.0798	1.0830		1.8514
H7	3.4043	4.5250	2.1051	2.4458	1.0826	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.954	C1	C3	C5	123.151
N2	C1	C3	179.832	C3	C5	H6	121.699
C3	C5	H7	120.811	H4	C3	C5	120.896
H6	C5	H7	117.490

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B1B95/3-21G

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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Number	Element	Mulliken
1	C	0.295
2	N	-0.478
3	C	-0.205
4	H	0.268
5	C	-0.354
6	H	0.240
7	H	0.233

	x	y	z	Total
	1.869	3.155	0.000	3.667
CHELPG
AIM
ESP

	x	y	z
x	5.829	1.860	0.000
y	1.860	5.770	0.000
z	0.000	0.000	1.654

<r²>	77.852
(<r²>)^1/2	8.823

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)