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	hartrees
Energy at 0K	-170.652773
Energy at 298.15K	-170.655080
Nuclear repulsion energy	89.683513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3151	4.12
2	A'	3099	3066	1.62
3	A'	3089	3057	1.92
4	A'	2251	2228	3.87
5	A'	1632	1615	1.29
6	A'	1406	1391	7.45
7	A'	1284	1271	0.05
8	A'	1084	1073	3.37
9	A'	872	863	0.87
10	A'	567	561	0.00
11	A'	231	228	2.07
12	A"	967	957	26.27
13	A"	925	916	37.39
14	A"	689	682	12.50
15	A"	342	339	0.05

Atom	x (Å)	y (Å)
C1	-0.581	-0.532
N2	-1.077	-1.590
C3	0.000	0.770
H4	-0.706	1.607
C5	1.326	0.987
H6	2.044	0.164
H7	1.724	2.004

	C1	N2	C3	H4	C5	H6	H7
C1		1.1689	1.4253	2.1424	2.4381	2.7154	3.4264
N2	1.1689		2.5941	3.2186	3.5239	3.5800	4.5564
C3	1.4253	2.5941		1.0949	1.3442	2.1319	2.1200
H4	2.1424	3.2186	1.0949		2.1247	3.1054	2.4618
C5	2.4381	3.5239	1.3442	2.1247		1.0919	1.0917
H6	2.7154	3.5800	2.1319	3.1054	1.0919		1.8675
H7	3.4264	4.5564	2.1200	2.4618	1.0917	1.8675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.823	C1	C3	C5	123.347
N2	C1	C3	178.938	C3	C5	H6	121.778
C3	C5	H7	120.647	H4	C3	C5	120.831
H6	C5	H7	117.575

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: PBEPBE/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	0.089
2	N	-0.229
3	C	-0.195
4	H	0.240
5	C	-0.375
6	H	0.238
7	H	0.232

	x	y	z	Total
	1.902	3.293	0.000	3.803
CHELPG
AIM
ESP

	x	y	z
x	6.709	2.134	0.000
y	2.134	6.780	0.000
z	0.000	0.000	2.686

<r²>	78.862
(<r²>)^1/2	8.880

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)