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	hartrees
Energy at 0K	-170.763727
Energy at 298.15K	-170.766055
HF Energy	-170.763727
Nuclear repulsion energy	89.839059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3153	4.70
2	A'	3115	3070	1.97
3	A'	3103	3059	2.20
4	A'	2255	2223	4.18
5	A'	1630	1607	1.30
6	A'	1415	1395	6.11
7	A'	1290	1272	0.09
8	A'	1087	1072	2.90
9	A'	869	857	1.11
10	A'	570	562	0.01
11	A'	231	228	2.26
12	A"	979	965	23.72
13	A"	944	930	33.96
14	A"	694	684	11.45
15	A"	342	337	0.11

Atom	x (Å)	y (Å)
C1	-0.581	-0.531
N2	-1.075	-1.587
C3	0.000	0.772
H4	-0.704	1.604
C5	1.326	0.984
H6	2.034	0.159
H7	1.725	1.995

	C1	N2	C3	H4	C5	H6	H7
C1		1.1658	1.4263	2.1383	2.4352	2.7044	3.4199
N2	1.1658		2.5919	3.2121	3.5176	3.5661	4.5462
C3	1.4263	2.5919		1.0896	1.3427	2.1243	2.1144
H4	2.1383	3.2121	1.0896		2.1218	3.0953	2.4594
C5	2.4352	3.5176	1.3427	2.1218		1.0871	1.0869
H6	2.7044	3.5661	2.1243	3.0953	1.0871		1.8617
H7	3.4199	4.5462	2.1144	2.4594	1.0869	1.8617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.443	C1	C3	C5	122.764
N2	C1	C3	179.108	C3	C5	H6	121.830
C3	C5	H7	120.750	H4	C3	C5	121.793
H6	C5	H7	117.419

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B97D3/6-311G**

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	0.079
2	N	-0.245
3	C	-0.095
4	H	0.145
5	C	-0.153
6	H	0.137
7	H	0.133

	x	y	z	Total
	1.923	3.309	0.000	3.828
CHELPG
AIM
ESP

	x	y	z
x	6.764	2.136	0.000
y	2.136	6.779	0.000
z	0.000	0.000	2.747

<r²>	78.593
(<r²>)^1/2	8.865

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)