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	hartrees
Energy at 0K	-170.780593
Energy at 298.15K	-170.782918
HF Energy	-170.780593
Nuclear repulsion energy	90.007089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3155	3.22
2	A'	3115	3072	1.54
3	A'	3105	3062	1.43
4	A'	2253	2222	4.58
5	A'	1631	1608	1.48
6	A'	1419	1399	5.84
7	A'	1294	1276	0.13
8	A'	1089	1074	2.12
9	A'	869	857	1.10
10	A'	568	561	0.03
11	A'	229	226	2.53
12	A"	981	968	19.23
13	A"	952	938	33.16
14	A"	693	683	9.82
15	A"	337	332	0.21

Atom	x (Å)	y (Å)
C1	-0.577	-0.533
N2	-1.073	-1.585
C3	0.000	0.770
H4	-0.705	1.598
C5	1.322	0.986
H6	2.032	0.165
H7	1.716	1.996

	C1	N2	C3	H4	C5	H6	H7
C1		1.1630	1.4248	2.1350	2.4315	2.7007	3.4144
N2	1.1630		2.5876	3.2047	3.5131	3.5636	4.5393
C3	1.4248	2.5876		1.0878	1.3391	2.1197	2.1096
H4	2.1350	3.2047	1.0878		2.1169	3.0890	2.4536
C5	2.4315	3.5131	1.3391	2.1169		1.0852	1.0849
H6	2.7007	3.5636	2.1197	3.0890	1.0852		1.8582
H7	3.4144	4.5393	2.1096	2.4536	1.0849	1.8582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.466	C1	C3	C5	122.766
N2	C1	C3	178.372	C3	C5	H6	121.819
C3	C5	H7	120.730	H4	C3	C5	121.768
H6	C5	H7	117.451

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: B97D3/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	-0.042
2	N	-0.073
3	C	-0.074
4	H	0.136
5	C	-0.192
6	H	0.123
7	H	0.122

	x	y	z	Total
	1.931	3.339	0.000	3.857
CHELPG
AIM
ESP

	x	y	z
x	7.084	2.114	0.000
y	2.114	7.123	0.000
z	0.000	0.000	3.347

<r²>	78.466
(<r²>)^1/2	8.858

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)