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	hartrees
Energy at 0K	-170.559251
Energy at 298.15K	-170.561676
HF Energy	-169.826639
Nuclear repulsion energy	90.483484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3116	1.30
2	A'	3242	3074	0.74
3	A'	3209	3042	0.28
4	A'	2367	2245	2.14
5	A'	1718	1629	1.62
6	A'	1478	1401	6.53
7	A'	1341	1272	0.49
8	A'	1128	1070	2.12
9	A'	892	846	1.41
10	A'	573	544	0.06
11	A'	237	225	3.25
12	A"	1031	977	15.57
13	A"	1028	975	40.74
14	A"	731	693	10.40
15	A"	362	344	0.34

Atom	x (Å)	y (Å)
C1	-0.569	-0.540
N2	-1.069	-1.577
C3	0.000	0.775
H4	-0.702	1.590
C5	1.312	0.982
H6	2.012	0.165
H7	1.709	1.982

	C1	N2	C3	H4	C5	H6	H7
C1		1.1512	1.4333	2.1340	2.4199	2.6757	3.3987
N2	1.1512		2.5840	3.1881	3.4956	3.5395	4.5150
C3	1.4333	2.5840		1.0748	1.3284	2.1028	2.0922
H4	2.1340	3.1881	1.0748		2.1033	3.0650	2.4423
C5	2.4199	3.4956	1.3284	2.1033		1.0761	1.0759
H6	2.6757	3.5395	2.1028	3.0650	1.0761		1.8423
H7	3.3987	4.5150	2.0922	2.4423	1.0759	1.8423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.876	C1	C3	C5	122.338
N2	C1	C3	177.641	C3	C5	H6	121.632
C3	C5	H7	120.604	H4	C3	C5	121.786
H6	C5	H7	117.764

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: CCSD=FULL/cc-pVTZ

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: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)