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	hartrees
Energy at 0K	-170.817444
Energy at 298.15K	-170.819850
Nuclear repulsion energy	90.421824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3130	3.25
2	A'	3204	3058	1.23
3	A'	3182	3037	1.77
4	A'	2373	2264	8.63
5	A'	1706	1628	0.69
6	A'	1457	1390	8.83
7	A'	1330	1270	0.23
8	A'	1121	1070	3.98
9	A'	896	855	1.16
10	A'	589	562	0.02
11	A'	241	230	2.57
12	A"	1013	966	23.47
13	A"	988	943	44.14
14	A"	718	686	14.54
15	A"	359	343	0.09

Atom	x (Å)	y (Å)
C1	-0.578	-0.532
N2	-1.065	-1.577
C3	0.000	0.770
H4	-0.701	1.598
C5	1.315	0.978
H6	2.023	0.158
H7	1.715	1.984

	C1	N2	C3	H4	C5	H6	H7
C1		1.1533	1.4242	2.1334	2.4212	2.6915	3.4038
N2	1.1533		2.5773	3.1961	3.4918	3.5428	4.5177
C3	1.4242	2.5773		1.0849	1.3313	2.1137	2.1010
H4	2.1334	3.1961	1.0849		2.1090	3.0811	2.4458
C5	2.4212	3.4918	1.3313	2.1090		1.0831	1.0828
H6	2.6915	3.5428	2.1137	3.0811	1.0831		1.8518
H7	3.4038	4.5177	2.1010	2.4458	1.0828	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.824	C1	C3	C5	122.937
N2	C1	C3	178.965	C3	C5	H6	121.859
C3	C5	H7	120.633	H4	C3	C5	121.240
H6	C5	H7	117.508

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: mPW1PW91/6-311G*

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
1	C	0.125
2	N	-0.276
3	C	-0.213
4	H	0.255
5	C	-0.386
6	H	0.251
7	H	0.244

	x	y	z	Total
	2.000	3.412	0.000	3.955
CHELPG
AIM
ESP

<r²>	77.791
(<r²>)^1/2	8.820

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)