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	hartrees
Energy at 0K	-169.693923
Energy at 298.15K	-169.696519
Nuclear repulsion energy	90.622446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3445	3110	5.55
2	A'	3382	3054	1.93
3	A'	3349	3024	1.46
4	A'	2549	2302	29.14
5	A'	1845	1665	0.11
6	A'	1599	1444	8.15
7	A'	1464	1321	1.10
8	A'	1233	1113	7.19
9	A'	944	852	4.10
10	A'	641	578	0.04
11	A'	265	239	2.75
12	A"	1177	1062	23.32
13	A"	1128	1018	67.03
14	A"	804	726	13.09
15	A"	381	344	0.11

Atom	x (Å)	y (Å)
C1	-0.579	-0.537
N2	-1.057	-1.581
C3	0.000	0.772
H4	-0.699	1.586
C5	1.308	0.985
H6	2.016	0.180
H7	1.702	1.982

	C1	N2	C3	H4	C5	H6	H7
C1		1.1480	1.4322	2.1273	2.4248	2.6927	3.3984
N2	1.1480		2.5801	3.1880	3.4898	3.5420	4.5062
C3	1.4322	2.5801		1.0726	1.3254	2.1016	2.0879
H4	2.1273	3.1880	1.0726		2.0948	3.0576	2.4328
C5	2.4248	3.4898	1.3254	2.0948		1.0723	1.0716
H6	2.6927	3.5420	2.1016	3.0576	1.0723		1.8290
H7	3.3984	4.5062	2.0879	2.4328	1.0716	1.8290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.526	C1	C3	C5	123.079
N2	C1	C3	179.257	C3	C5	H6	122.102
C3	C5	H7	120.795	H4	C3	C5	121.395
H6	C5	H7	117.103

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: HF/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	CHELPG
1	C	0.041	0.557
2	N	-0.300	-0.553
3	C	-0.087	-0.290
4	H	0.241	0.174
5	C	-0.299	-0.198
6	H	0.209	0.156
7	H	0.195	0.155

	x	y	z	Total
	2.206	3.693	0.000	4.302
CHELPG	2.204	3.685	0.000	4.293
AIM
ESP

	x	y	z
x	6.326	1.988	0.000
y	1.988	5.855	0.000
z	0.000	0.000	1.867

<r²>	78.080
(<r²>)^1/2	8.836

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)