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	hartrees
Energy at 0K	-170.825785
Energy at 298.15K	-170.828195
HF Energy	-170.825785
Nuclear repulsion energy	90.574422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3134	1.02
2	A'	3214	3073	0.80
3	A'	3182	3042	0.44
4	A'	2385	2280	10.03
5	A'	1712	1637	0.82
6	A'	1454	1390	9.13
7	A'	1329	1270	0.37
8	A'	1117	1068	2.94
9	A'	885	846	1.42
10	A'	588	562	0.06
11	A'	240	230	3.09
12	A"	1028	982	27.28
13	A"	1014	969	30.81
14	A"	716	685	13.07
15	A"	349	334	0.22

Atom	x (Å)	y (Å)
C1	-0.573	-0.537
N2	-1.063	-1.575
C3	0.000	0.775
H4	-0.707	1.594
C5	1.310	0.978
H6	2.014	0.157
H7	1.712	1.981

	C1	N2	C3	H4	C5	H6	H7
C1		1.1477	1.4323	2.1358	2.4169	2.6780	3.4006
N2	1.1477		2.5797	3.1892	3.4856	3.5308	4.5110
C3	1.4323	2.5797		1.0816	1.3256	2.1065	2.0941
H4	2.1358	3.1892	1.0816		2.1088	3.0767	2.4495
C5	2.4169	3.4856	1.3256	2.1088		1.0812	1.0810
H6	2.6780	3.5308	2.1065	3.0767	1.0812		1.8491
H7	3.4006	4.5110	2.0941	2.4495	1.0810	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.630	C1	C3	C5	122.361
N2	C1	C3	178.281	C3	C5	H6	121.812
C3	C5	H7	120.616	H4	C3	C5	122.009
H6	C5	H7	117.572

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: wB97X-D/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	-0.046
2	N	-0.082
3	C	-0.078
4	H	0.151
5	C	-0.205
6	H	0.133
7	H	0.127

	x	y	z	Total
	2.013	3.456	0.000	3.999
CHELPG
AIM
ESP

	x	y	z
x	6.852	1.903	0.000
y	1.903	6.701	0.000
z	0.000	0.000	3.302

<r²>	77.608
(<r²>)^1/2	8.810

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)