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	hartrees
Energy at 0K	-167.627271
Energy at 298.15K	-167.629717
Nuclear repulsion energy	89.959264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3116	3.48
2	A'	3719	3037	11.35
3	A'	3655	2985	59.74
4	A'	2738	2235	7.99
5	A'	2009	1640	1.56
6	A'	1680	1372	3.10
7	A'	1517	1238	3.01
8	A'	1259	1028	2.87
9	A'	971	793	1.95
10	A'	654	534	0.68
11	A'	270	220	2.62
12	A"	1209	987	6.37
13	A"	1177	961	15.48
14	A"	831	679	6.50
15	A"	394	322	1.39

Atom	x (Å)	y (Å)
C1	-0.581	-0.551
N2	-1.043	-1.611
C3	0.000	0.789
H4	-0.714	1.606
C5	1.297	1.005
H6	2.019	0.198
H7	1.698	2.012

	C1	N2	C3	H4	C5	H6	H7
C1		1.1565	1.4606	2.1609	2.4390	2.7056	3.4294
N2	1.1565		2.6171	3.2339	3.5100	3.5560	4.5427
C3	1.4606	2.6171		1.0848	1.3149	2.1039	2.0923
H4	2.1609	3.2339	1.0848		2.0988	3.0745	2.4460
C5	2.4390	3.5100	1.3149	2.0988		1.0834	1.0832
H6	2.7056	3.5560	2.1039	3.0745	1.0834		1.8421
H7	3.4294	4.5427	2.0923	2.4460	1.0832	1.8421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.396	C1	C3	C5	122.900
N2	C1	C3	179.919	C3	C5	H6	122.334
C3	C5	H7	121.193	H4	C3	C5	121.704
H6	C5	H7	116.473

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: HF/STO-3G

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	0.069
2	N	-0.190
3	C	-0.054
4	H	0.094
5	C	-0.093
6	H	0.088
7	H	0.086

	x	y	z	Total
	1.603	2.792	0.000	3.219
CHELPG
AIM
ESP

	x	y	z
x	3.845	1.294	0.000
y	1.294	3.610	0.000
z	0.000	0.000	0.713

<r²>	77.765
(<r²>)^1/2	8.818

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)