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	hartrees
Energy at 0K	-132.513267
Energy at 298.15K	-132.515843
HF Energy	-131.974894
Nuclear repulsion energy	58.430878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	3080	3.08
2	A₁	2347	2347	3.32
3	A₁	1433	1433	0.62
4	A₁	931	931	2.01
5	E	3162	3162	1.03
5	E	3162	3162	1.04
6	E	1505	1505	9.50
6	E	1505	1505	9.49
7	E	1078	1078	1.02
7	E	1078	1078	1.02
8	E	369	369	0.88
8	E	369	369	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	1.437
H4	0.000	1.024	-1.551
H5	0.887	-0.512	-1.551
H6	-0.887	-0.512	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4643	2.6197	1.0884	1.0884	1.0884
C2	1.4643		1.1554	2.0997	2.0997	2.0997
N3	2.6197	1.1554		3.1590	3.1590	3.1590
H4	1.0884	2.0997	3.1590		1.7736	1.7736
H5	1.0884	2.0997	3.1590	1.7736		1.7736
H6	1.0884	2.0997	3.1590	1.7736	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.803
C2	C1	H5	109.803	C2	C1	H6	109.803
H4	C1	H5	109.137	H4	C1	H6	109.137
H5	C1	H6	109.137

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD/daug-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 CH3CN (Acetonitrile)

using model chemistry: QCISD/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)