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	hartrees
Energy at 0K	-170.717163
Energy at 298.15K	-170.719457
HF Energy	-170.717163
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3156	5.49
2	A'	3133	3071	2.68
3	A'	3125	3063	2.30
4	A'	2266	2221	5.18
5	A'	1648	1616	0.71
6	A'	1432	1404	4.38
7	A'	1304	1278	0.17
8	A'	1096	1074	3.02
9	A'	875	858	0.89
10	A'	564	553	0.01
11	A'	228	223	2.44
12	A"	978	959	24.41
13	A"	934	915	28.43
14	A"	690	677	10.79
15	A"	341	335	0.50

Atom	x (Å)	y (Å)
C1	-0.582	-0.531
N2	-1.080	-1.593
C3	0.000	0.776
H4	-0.703	1.612
C5	1.330	0.985
H6	2.040	0.159
H7	1.733	1.998

	C1	N2	C3	H4	C5	H6	H7
C1		1.1736	1.4302	2.1460	2.4403	2.7112	3.4280
N2	1.1736		2.6037	3.2273	3.5300	3.5788	4.5617
C3	1.4302	2.6037		1.0921	1.3468	2.1315	2.1204
H4	2.1460	3.2273	1.0921		2.1273	3.1039	2.4659
C5	2.4403	3.5300	1.3468	2.1273		1.0896	1.0894
H6	2.7112	3.5788	2.1315	3.1039	1.0896		1.8644
H7	3.4280	4.5617	2.1204	2.4659	1.0894	1.8644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.550	C1	C3	C5	122.689
N2	C1	C3	178.767	C3	C5	H6	121.940
C3	C5	H7	120.779	H4	C3	C5	121.761
H6	C5	H7	117.281

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B97D3/6-31G*

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	0.322
2	N	-0.459
3	C	-0.120
4	H	0.193
5	C	-0.298
6	H	0.185
7	H	0.176

	x	y	z	Total
	1.926	3.302	0.000	3.823
CHELPG
AIM
ESP

	x	y	z
x	6.429	2.141	0.000
y	2.141	6.572	0.000
z	0.000	0.000	2.192

<r²>	78.796
(<r²>)^1/2	8.877

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)