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	hartrees
Energy at 0K	-170.775437
Energy at 298.15K	-170.777819
HF Energy	-170.775437
Nuclear repulsion energy	90.037052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3145	1.50
2	A'	3236	3081	0.90
3	A'	3202	3050	0.63
4	A'	2383	2269	13.05
5	A'	1719	1637	0.89
6	A'	1455	1386	8.20
7	A'	1327	1264	0.40
8	A'	1117	1064	4.15
9	A'	890	847	1.30
10	A'	581	554	0.01
11	A'	237	226	2.75
12	A"	1017	969	41.15
13	A"	1007	959	29.35
14	A"	712	678	14.55
15	A"	348	332	0.05

Atom	x (Å)	y (Å)
C1	-0.577	-0.537
N2	-1.071	-1.585
C3	0.000	0.780
H4	-0.709	1.603
C5	1.320	0.982
H6	2.026	0.158
H7	1.724	1.988

	C1	N2	C3	H4	C5	H6	H7
C1		1.1583	1.4381	2.1441	2.4301	2.6945	3.4169
N2	1.1583		2.5962	3.2084	3.5077	3.5538	4.5368
C3	1.4381	2.5962		1.0859	1.3351	2.1196	2.1055
H4	2.1441	3.2084	1.0859		2.1213	3.0931	2.4631
C5	2.4301	3.5077	1.3351	2.1213		1.0853	1.0849
H6	2.6945	3.5538	2.1196	3.0931	1.0853		1.8555
H7	3.4169	4.5368	2.1055	2.4631	1.0849	1.8555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.606	C1	C3	C5	122.350
N2	C1	C3	178.424	C3	C5	H6	121.917
C3	C5	H7	120.575	H4	C3	C5	122.044
H6	C5	H7	117.508

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: wB97X-D/6-31+G**

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	0.037
2	N	-0.457
3	C	0.125
4	H	0.202
5	C	-0.271
6	H	0.186
7	H	0.177

	x	y	z	Total
	2.096	3.558	0.000	4.129
CHELPG
AIM
ESP

	x	y	z
x	6.994	2.102	0.000
y	2.102	6.935	0.000
z	0.000	0.000	3.501

<r²>	78.491
(<r²>)^1/2	8.860

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)