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	hartrees
Energy at 0K	-169.803554
Energy at 298.15K	-169.806140
Nuclear repulsion energy	91.006138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3089	6.10
2	A'	3367	3045	1.63
3	A'	3323	3005	3.92
4	A'	2590	2342	24.96
5	A'	1833	1658	0.03
6	A'	1566	1416	9.76
7	A'	1430	1293	1.60
8	A'	1200	1085	4.24
9	A'	927	838	3.37
10	A'	635	574	0.15
11	A'	266	240	3.74
12	A"	1119	1012	25.40
13	A"	1099	994	44.66
14	A"	780	705	17.46
15	A"	396	359	0.31

Atom	x (Å)	y (Å)
C1	-0.580	-0.542
N2	-1.051	-1.569
C3	0.000	0.777
H4	-0.698	1.594
C5	1.304	0.974
H6	2.003	0.159
H7	1.708	1.970

	C1	N2	C3	H4	C5	H6	H7
C1		1.1304	1.4410	2.1388	2.4185	2.6767	3.3975
N2	1.1304		2.5713	3.1829	3.4666	3.5092	4.4875
C3	1.4410	2.5713		1.0740	1.3190	2.0967	2.0830
H4	2.1388	3.1829	1.0740		2.0955	3.0587	2.4347
C5	2.4185	3.4666	1.3190	2.0955		1.0744	1.0743
H6	2.6767	3.5092	2.0967	3.0587	1.0744		1.8354
H7	3.3975	4.4875	2.0830	2.4347	1.0743	1.8354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.742	C1	C3	C5	122.334
N2	C1	C3	179.130	C3	C5	H6	122.003
C3	C5	H7	120.660	H4	C3	C5	121.924
H6	C5	H7	117.336

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	0.160	0.492	0.476
2	N	-0.332	-0.526	-0.502
3	C	-0.225	-0.216	-0.276
4	H	0.265	0.164	0.207
5	C	-0.373	-0.261	-0.312
6	H	0.257	0.177	0.210
7	H	0.249	0.170	0.196

	x	y	z	Total
	2.193	3.648	0.000	4.257
CHELPG
AIM
ESP	2.189	3.654	0.000	4.260

	x	y	z
x	6.472	1.834	0.000
y	1.834	5.938	0.000
z	0.000	0.000	2.588

<r²>	77.432
(<r²>)^1/2	8.800

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)