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	hartrees
Energy at 0K	-132.311014
Energy at 298.15K	-132.313632
HF Energy	-131.926269
Nuclear repulsion energy	58.406117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	2927	2.84
2	A₁	2462	2279	4.16
3	A₁	1497	1386	2.62
4	A₁	962	891	4.15
5	E	3248	3007	1.78
5	E	3248	3007	1.78
6	E	1556	1441	10.71
6	E	1556	1441	10.71
7	E	1115	1033	2.10
7	E	1115	1033	2.10
8	E	384	355	0.88
8	E	384	355	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.183
C2	0.000	0.000	0.282
N3	0.000	0.000	1.438
H4	0.000	1.023	-1.554
H5	0.886	-0.512	-1.554
H6	-0.886	-0.512	-1.554

	C1	C2	N3	H4	H5	H6
C1		1.4649	2.6206	1.0888	1.0888	1.0888
C2	1.4649		1.1557	2.1023	2.1023	2.1023
N3	2.6206	1.1557		3.1622	3.1622	3.1622
H4	1.0888	2.1023	3.1622		1.7727	1.7727
H5	1.0888	2.1023	3.1622	1.7727		1.7727
H6	1.0888	2.1023	3.1622	1.7727	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.946
C2	C1	H5	109.946	C2	C1	H6	109.946
H4	C1	H5	108.992	H4	C1	H6	108.992
H5	C1	H6	108.992

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CISD/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 CH3CN (Acetonitrile)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)