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	hartrees
Energy at 0K	-132.351387
Energy at 298.15K	-132.354040
HF Energy	-131.955227
Nuclear repulsion energy	58.629293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	2924	3.66
2	A₁	2461	2286	4.00
3	A₁	1483	1378	3.56
4	A₁	957	889	4.30
5	E	3232	3003	2.19
5	E	3232	3003	2.19
6	E	1543	1434	12.61
6	E	1543	1434	12.61
7	E	1114	1035	2.10
7	E	1114	1035	2.10
8	E	397	369	0.49
8	E	397	369	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.284
N3	0.000	0.000	1.431
H4	0.000	1.022	-1.550
H5	0.885	-0.511	-1.550
H6	-0.885	-0.511	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4631	2.6103	1.0872	1.0872	1.0872
C2	1.4631		1.1472	2.0997	2.0997	2.0997
N3	2.6103	1.1472		3.1517	3.1517	3.1517
H4	1.0872	2.0997	3.1517		1.7701	1.7701
H5	1.0872	2.0997	3.1517	1.7701		1.7701
H6	1.0872	2.0997	3.1517	1.7701	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.957
C2	C1	H5	109.957	C2	C1	H6	109.957
H4	C1	H5	108.981	H4	C1	H6	108.981
H5	C1	H6	108.981

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)