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	hartrees
Energy at 0K	-170.323158
Energy at 298.15K	-170.325490
HF Energy	-169.764166
Nuclear repulsion energy	89.502309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3130	3.98
2	A'	3225	3071	1.36
3	A'	3195	3043	1.01
4	A'	2336	2224	1.86
5	A'	1709	1628	0.95
6	A'	1476	1406	4.79
7	A'	1346	1282	0.45
8	A'	1132	1078	3.48
9	A'	889	846	1.17
10	A'	570	543	0.02
11	A'	234	223	3.10
12	A"	1001	953	35.02
13	A"	971	925	24.16
14	A"	694	661	10.53
15	A"	339	323	0.69

Atom	x (Å)	y (Å)
C1	-0.583	-0.537
N2	-1.077	-1.595
C3	0.000	0.787
H4	-0.705	1.616
C5	1.328	0.983
H6	2.034	0.156
H7	1.742	1.989

	C1	N2	C3	H4	C5	H6	H7
C1		1.1673	1.4470	2.1569	2.4427	2.7079	3.4334
N2	1.1673		2.6142	3.2326	3.5262	3.5702	4.5597
C3	1.4470	2.6142		1.0885	1.3428	2.1300	2.1163
H4	2.1569	3.2326	1.0885		2.1297	3.1045	2.4753
C5	2.4427	3.5262	1.3428	2.1297		1.0878	1.0873
H6	2.7079	3.5702	2.1300	3.1045	1.0878		1.8563
H7	3.4334	4.5597	2.1163	2.4753	1.0873	1.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.846	C1	C3	C5	122.185
N2	C1	C3	178.753	C3	C5	H6	122.060
C3	C5	H7	120.761	H4	C3	C5	121.969
H6	C5	H7	117.178

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: QCISD/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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All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)