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	hartrees
Energy at 0K	-170.839015
Energy at 298.15K	-170.841369
HF Energy	-170.839015
Nuclear repulsion energy	89.780406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3146	4.22
2	A'	3199	3069	1.87
3	A'	3186	3057	1.80
4	A'	2321	2227	7.27
5	A'	1690	1621	0.56
6	A'	1470	1411	4.41
7	A'	1334	1280	0.29
8	A'	1118	1073	3.35
9	A'	889	853	1.18
10	A'	572	549	0.00
11	A'	233	224	2.54
12	A"	1010	969	28.50
13	A"	978	938	28.73
14	A"	710	681	10.90
15	A"	352	338	0.48

Atom	x (Å)	y (Å)
C1	-0.578	-0.536
N2	-1.077	-1.589
C3	0.000	0.778
H4	-0.709	1.602
C5	1.325	0.985
H6	2.036	0.165
H7	1.729	1.993

	C1	N2	C3	H4	C5	H6	H7
C1		1.1651	1.4356	2.1420	2.4364	2.7057	3.4233
N2	1.1651		2.6004	3.2117	3.5210	3.5728	4.5503
C3	1.4356	2.6004		1.0869	1.3412	2.1260	2.1133
H4	2.1420	3.2117	1.0869		2.1255	3.0981	2.4694
C5	2.4364	3.5210	1.3412	2.1255		1.0855	1.0857
H6	2.7057	3.5728	2.1260	3.0981	1.0855		1.8538
H7	3.4233	4.5503	2.1133	2.4694	1.0857	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.549	C1	C3	C5	122.622
N2	C1	C3	178.342	C3	C5	H6	121.996
C3	C5	H7	120.741	H4	C3	C5	121.829
H6	C5	H7	117.263

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: TPSSh/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	0.339
2	N	-0.482
3	C	-0.136
4	H	0.212
5	C	-0.321
6	H	0.200
7	H	0.190

	x	y	z	Total
	1.970	3.357	0.000	3.892
CHELPG
AIM
ESP

	x	y	z
x	6.353	2.081	0.000
y	2.081	6.427	0.000
z	0.000	0.000	2.175

<r²>	78.445
(<r²>)^1/2	8.857

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)