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	hartrees
Energy at 0K	-132.307955
Energy at 298.15K	-132.310576
HF Energy	-131.926423
Nuclear repulsion energy	58.448493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	2924	2.65
2	A₁	2475	2286	4.09
3	A₁	1498	1384	2.80
4	A₁	965	891	4.19
5	E	3253	3005	1.53
5	E	3253	3005	1.53
6	E	1557	1438	10.89
6	E	1557	1438	10.89
7	E	1117	1031	2.19
7	E	1117	1031	2.19
8	E	385	355	0.89
8	E	385	355	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.282
N3	0.000	0.000	1.437
H4	0.000	1.023	-1.553
H5	0.886	-0.512	-1.553
H6	-0.886	-0.512	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4642	2.6185	1.0886	1.0886	1.0886
C2	1.4642		1.1543	2.1016	2.1016	2.1016
N3	2.6185	1.1543		3.1602	3.1602	3.1602
H4	1.0886	2.1016	3.1602		1.7723	1.7723
H5	1.0886	2.1016	3.1602	1.7723		1.7723
H6	1.0886	2.1016	3.1602	1.7723	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.951
C2	C1	H5	109.951	C2	C1	H6	109.951
H4	C1	H5	108.987	H4	C1	H6	108.987
H5	C1	H6	108.987

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)