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	hartrees
Energy at 0K	-170.819820
Energy at 298.15K	-170.822209
HF Energy	-170.819820
Nuclear repulsion energy	90.576484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3110	0.35
2	A'	3192	3049	1.37
3	A'	3161	3019	0.14
4	A'	2396	2288	9.79
5	A'	1708	1631	0.56
6	A'	1449	1384	8.94
7	A'	1319	1260	0.45
8	A'	1111	1061	3.21
9	A'	884	844	1.42
10	A'	585	559	0.05
11	A'	234	224	3.19
12	A"	1019	973	0.02
13	A"	1009	964	59.13
14	A"	715	683	12.98
15	A"	344	328	0.20

Atom	x (Å)	y (Å)
C1	-0.579	-0.534
N2	-1.060	-1.574
C3	0.000	0.779
H4	-0.701	1.603
C5	1.311	0.971
H6	2.006	0.143
H7	1.721	1.972

	C1	N2	C3	H4	C5	H6	H7
C1		1.1469	1.4349	2.1398	2.4162	2.6719	3.4006
N2	1.1469		2.5817	3.1975	3.4795	3.5145	4.5066
C3	1.4349	2.5817		1.0814	1.3254	2.1046	2.0935
H4	2.1398	3.1975	1.0814		2.1093	3.0757	2.4500
C5	2.4162	3.4795	1.3254	2.1093		1.0811	1.0808
H6	2.6719	3.5145	2.1046	3.0757	1.0811		1.8507
H7	3.4006	4.5066	2.0935	2.4500	1.0808	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.795	C1	C3	C5	122.114
N2	C1	C3	178.965	C3	C5	H6	121.650
C3	C5	H7	120.591	H4	C3	C5	122.091
H6	C5	H7	117.759

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: M06-2X/cc-pVTZ

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	-0.013
2	N	-0.097
3	C	-0.097
4	H	0.164
5	C	-0.234
6	H	0.146
7	H	0.132

	x	y	z	Total
	2.015	3.453	0.000	3.998
CHELPG
AIM
ESP

	x	y	z
x	6.792	1.816	0.000
y	1.816	6.619	0.000
z	0.000	0.000	3.300

<r²>	77.642
(<r²>)^1/2	8.811

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)