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	hartrees
Energy at 0K	-132.525354
Energy at 298.15K	-132.520807
HF Energy	-131.927448
Nuclear repulsion energy	58.850382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3227	4.78
2	A₁	2626	2626	15.49
3	A₁	1546	1546	0.51
4	A₁	970	970	7.96
5	E	3313	3313	3.72
5	E	3313	3313	3.72
6	E	1609	1609	9.04
6	E	1609	1609	9.04
7	E	1164	1164	1.74
7	E	1164	1164	1.74
8	E	424	424	1.85
8	E	424	424	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.290
N3	0.000	0.000	1.425
H4	0.000	1.020	-1.547
H5	0.883	-0.510	-1.547
H6	-0.883	-0.510	-1.547

	C1	C2	N3	H4	H5	H6
C1		1.4695	2.6037	1.0841	1.0841	1.0841
C2	1.4695		1.1342	2.1014	2.1014	2.1014
N3	2.6037	1.1342		3.1417	3.1417	3.1417
H4	1.0841	2.1014	3.1417		1.7663	1.7663
H5	1.0841	2.1014	3.1417	1.7663		1.7663
H6	1.0841	2.1014	3.1417	1.7663	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.836
C2	C1	H5	109.836	C2	C1	H6	109.836
H4	C1	H5	109.104	H4	C1	H6	109.104
H5	C1	H6	109.104

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)