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	hartrees
Energy at 0K	-170.563639
Energy at 298.15K	-170.566022
HF Energy	-169.825608
Nuclear repulsion energy	90.289314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3132	0.38
2	A'	3241	3084	1.07
3	A'	3206	3050	0.01
4	A'	2210	2102	0.38
5	A'	1684	1602	4.00
6	A'	1463	1392	5.76
7	A'	1326	1261	0.29
8	A'	1112	1058	1.73
9	A'	897	853	0.81
10	A'	566	539	0.13
11	A'	231	219	3.38
12	A"	1035	985	17.04
13	A"	995	946	38.06
14	A"	720	685	9.12
15	A"	348	331	0.33

Atom	x (Å)	y (Å)
C1	-0.570	-0.529
N2	-1.071	-1.578
C3	0.000	0.776
H4	-0.696	1.597
C5	1.315	0.974
H6	2.009	0.150
H7	1.718	1.973

	C1	N2	C3	H4	C5	H6	H7
C1		1.1621	1.4241	2.1301	2.4118	2.6669	3.3909
N2	1.1621		2.5858	3.1972	3.4943	3.5313	4.5155
C3	1.4241	2.5858		1.0766	1.3302	2.1037	2.0940
H4	2.1301	3.1972	1.0766		2.1054	3.0673	2.4427
C5	2.4118	3.4943	1.3302	2.1054		1.0772	1.0769
H6	2.6669	3.5313	2.1037	3.0673	1.0772		1.8464
H7	3.3909	4.5155	2.0940	2.4427	1.0769	1.8464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.121	C1	C3	C5	122.209
N2	C1	C3	178.087	C3	C5	H6	121.462
C3	C5	H7	120.536	H4	C3	C5	121.670
H6	C5	H7	118.002

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)