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	hartrees
Energy at 0K	-170.850003
Energy at 298.15K	-170.852356
HF Energy	-170.850003
Nuclear repulsion energy	89.739180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3152	2.65
2	A'	3195	3075	1.14
3	A'	3177	3058	1.10
4	A'	2309	2223	9.74
5	A'	1676	1613	1.37
6	A'	1457	1403	5.11
7	A'	1323	1273	0.28
8	A'	1110	1069	3.28
9	A'	884	851	1.26
10	A'	570	548	0.04
11	A'	232	223	2.30
12	A"	1003	965	31.46
13	A"	984	947	36.00
14	A"	707	680	11.26
15	A"	346	333	0.03

Atom	x (Å)	y (Å)
C1	-0.573	-0.540
N2	-1.080	-1.589
C3	0.000	0.777
H4	-0.713	1.597
C5	1.325	0.990
H6	2.039	0.172
H7	1.723	1.999

	C1	N2	C3	H4	C5	H6	H7
C1		1.1652	1.4363	2.1414	2.4384	2.7075	3.4239
N2	1.1652		2.6010	3.2071	3.5268	3.5820	4.5538
C3	1.4363	2.6010		1.0864	1.3423	2.1265	2.1128
H4	2.1414	3.2071	1.0864		2.1266	3.0984	2.4691
C5	2.4384	3.5268	1.3423	2.1266		1.0850	1.0851
H6	2.7075	3.5820	2.1265	3.0984	1.0850		1.8540
H7	3.4239	4.5538	2.1128	2.4691	1.0851	1.8540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.469	C1	C3	C5	122.658
N2	C1	C3	177.747	C3	C5	H6	121.982
C3	C5	H7	120.643	H4	C3	C5	121.872
H6	C5	H7	117.376

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: TPSSh/6-31+G**

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	-0.036
2	N	-0.434
3	C	0.187
4	H	0.193
5	C	-0.264
6	H	0.180
7	H	0.173

	x	y	z	Total
	2.054	3.487	0.000	4.047
CHELPG
AIM
ESP

	x	y	z
x	7.110	2.267	0.000
y	2.267	7.203	0.000
z	0.000	0.000	3.529

<r²>	78.985
(<r²>)^1/2	8.887

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)