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	hartrees
Energy at 0K	-170.764633
Energy at 298.15K	-170.767020
HF Energy	-170.764633
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3137	2.36
2	A'	3240	3073	1.07
3	A'	3213	3047	1.00
4	A'	2395	2271	9.72
5	A'	1732	1643	0.38
6	A'	1470	1394	7.14
7	A'	1340	1271	0.35
8	A'	1126	1068	4.25
9	A'	895	849	1.20
10	A'	585	555	0.05
11	A'	239	227	2.92
12	A"	1025	972	33.47
13	A"	1004	952	27.39
14	A"	717	680	14.03
15	A"	355	337	0.49

Atom	x (Å)	y (Å)
C1	-0.582	-0.533
N2	-1.068	-1.584
C3	0.000	0.781
H4	-0.705	1.608
C5	1.319	0.977
H6	2.023	0.150
H7	1.730	1.982

	C1	N2	C3	H4	C5	H6	H7
C1		1.1582	1.4373	2.1445	2.4280	2.6928	3.4162
N2	1.1582		2.5953	3.2126	3.5015	3.5443	4.5329
C3	1.4373	2.5953		1.0863	1.3340	2.1191	2.1060
H4	2.1445	3.2126	1.0863		2.1202	3.0928	2.4635
C5	2.4280	3.5015	1.3340	2.1202		1.0857	1.0855
H6	2.6928	3.5443	2.1191	3.0928	1.0857		1.8551
H7	3.4162	4.5329	2.1060	2.4635	1.0855	1.8551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.676	C1	C3	C5	122.321
N2	C1	C3	179.047	C3	C5	H6	121.939
C3	C5	H7	120.676	H4	C3	C5	122.003
H6	C5	H7	117.385

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: wB97X-D/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	0.303
2	N	-0.452
3	C	-0.146
4	H	0.223
5	C	-0.338
6	H	0.210
7	H	0.199

	x	y	z	Total
	2.010	3.427	0.000	3.973
CHELPG
AIM
ESP

	x	y	z
x	6.260	1.930	0.000
y	1.930	6.188	0.000
z	0.000	0.000	2.164

<r²>	77.964
(<r²>)^1/2	8.830

All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)