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	hartrees
Energy at 0K	-170.620360
Energy at 298.15K	-170.622740
HF Energy	-170.620360
Nuclear repulsion energy	90.074265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3140	1.54
2	A'	3225	3065	0.86
3	A'	3208	3049	0.42
4	A'	2382	2263	8.95
5	A'	1717	1632	0.41
6	A'	1461	1389	7.13
7	A'	1331	1265	0.27
8	A'	1120	1065	4.11
9	A'	900	856	0.86
10	A'	581	553	0.04
11	A'	237	226	2.67
12	A"	1013	963	23.48
13	A"	988	939	37.06
14	A"	718	682	13.04
15	A"	357	340	0.47

Atom	x (Å)	y (Å)
C1	-0.579	-0.530
N2	-1.071	-1.583
C3	0.000	0.775
H4	-0.701	1.606
C5	1.320	0.979
H6	2.026	0.154
H7	1.724	1.986

	C1	N2	C3	H4	C5	H6	H7
C1		1.1618	1.4277	2.1396	2.4257	2.6930	3.4111
N2	1.1618		2.5893	3.2101	3.5039	3.5501	4.5329
C3	1.4277	2.5893		1.0873	1.3357	2.1186	2.1069
H4	2.1396	3.2101	1.0873		2.1160	3.0890	2.4544
C5	2.4257	3.5039	1.3357	2.1160		1.0855	1.0852
H6	2.6930	3.5501	2.1186	3.0890	1.0855		1.8569
H7	3.4111	4.5329	2.1069	2.4544	1.0852	1.8569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.928	C1	C3	C5	122.720
N2	C1	C3	178.902	C3	C5	H6	121.752
C3	C5	H7	120.634	H4	C3	C5	121.352
H6	C5	H7	117.614

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: PBE1PBE/6-31G*

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	0.316
2	N	-0.462
3	C	-0.150
4	H	0.225
5	C	-0.340
6	H	0.211
7	H	0.201

	x	y	z	Total
	1.988	3.383	0.000	3.924
CHELPG
AIM
ESP

	x	y	z
x	6.275	2.004	0.000
y	2.004	6.279	0.000
z	0.000	0.000	2.170

<r²>	78.005
(<r²>)^1/2	8.832

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)