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	hartrees
Energy at 0K	-28.564810
Energy at 298.15K	-28.567187
Nuclear repulsion energy	45.392347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3154	10.73
2	A'	3160	3079	3.70
3	A'	3124	3044	2.13
4	A'	2218	2162	9.67
5	A'	1643	1601	2.13
6	A'	1448	1411	7.18
7	A'	1321	1287	0.16
8	A'	1112	1084	6.06
9	A'	865	842	1.81
10	A'	569	555	0.37
11	A'	233	227	1.39
12	A"	1011	985	0.64
13	A"	1003	978	81.39
14	A"	716	697	9.44
15	A"	345	336	0.07

Atom	x (Å)	y (Å)
C1	-0.646	-0.546
N2	-1.192	-1.599
C3	0.000	0.751
H4	-0.667	1.612
C5	1.349	0.904
H6	2.024	0.051
H7	1.790	1.897

	C1	N2	C3	H4	C5	H6	H7
C1		1.1860	1.4492	2.1580	2.4658	2.7358	3.4504
N2	1.1860		2.6351	3.2533	3.5664	3.6148	4.5955
C3	1.4492	2.6351		1.0885	1.3573	2.1415	2.1259
H4	2.1580	3.2533	1.0885		2.1359	3.1103	2.4737
C5	2.4658	3.5664	1.3573	2.1359		1.0876	1.0872
H6	2.7358	3.6148	2.1415	3.1103	1.0876		1.8605
H7	3.4504	4.5955	2.1259	2.4737	1.0872	1.8605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.776	C1	C3	C5	122.921
N2	C1	C3	179.031	C3	C5	H6	121.927
C3	C5	H7	120.442	H4	C3	C5	121.303
H6	C5	H7	117.631

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B3LYP/CEP-121G

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	-0.498
2	N	0.243
3	C	0.083
4	H	0.192
5	C	-0.348
6	H	0.179
7	H	0.150

	x	y	z	Total
	2.194	3.420	0.000	4.063
CHELPG
AIM
ESP

	x	y	z
x	7.122	2.182	-0.000
y	2.182	6.576	0.000
z	-0.000	0.000	2.710

<r²>	64.917
(<r²>)^1/2	8.057

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)