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	hartrees
Energy at 0K	-170.751476
Energy at 298.15K	-170.753853
Nuclear repulsion energy	90.205034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3141	2.10
2	A'	3230	3066	1.03
3	A'	3212	3050	0.53
4	A'	2389	2268	8.52
5	A'	1722	1635	0.37
6	A'	1463	1389	6.18
7	A'	1332	1264	0.34
8	A'	1120	1063	3.95
9	A'	899	854	0.98
10	A'	579	549	0.04
11	A'	236	224	2.72
12	A"	1015	963	21.46
13	A"	990	940	35.70
14	A"	718	682	12.44
15	A"	357	339	0.55

Atom	x (Å)	y (Å)
C1	-0.578	-0.531
N2	-1.068	-1.582
C3	0.000	0.774
H4	-0.700	1.602
C5	1.317	0.979
H6	2.023	0.157
H7	1.719	1.984

	C1	N2	C3	H4	C5	H6	H7
C1		1.1597	1.4268	2.1367	2.4229	2.6901	3.4063
N2	1.1597		2.5864	3.2053	3.4996	3.5466	4.5264
C3	1.4268	2.5864		1.0850	1.3332	2.1149	2.1027
H4	2.1367	3.2053	1.0850		2.1120	3.0832	2.4495
C5	2.4229	3.4996	1.3332	2.1120		1.0832	1.0830
H6	2.6901	3.5466	2.1149	3.0832	1.0832		1.8527
H7	3.4063	4.5264	2.1027	2.4495	1.0830	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.904	C1	C3	C5	122.731
N2	C1	C3	178.866	C3	C5	H6	121.801
C3	C5	H7	120.618	H4	C3	C5	121.365
H6	C5	H7	117.581

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B1B95/6-31G*

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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Number	Element	Mulliken
1	C	0.302
2	N	-0.450
3	C	-0.139
4	H	0.214
5	C	-0.319
6	H	0.201
7	H	0.191

	x	y	z	Total
	1.968	3.358	0.000	3.893
CHELPG
AIM
ESP

	x	y	z
x	6.231	1.979	0.000
y	1.979	6.254	0.000
z	0.000	0.000	2.158

<r²>	77.807
(<r²>)^1/2	8.821

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)