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	hartrees
Energy at 0K	-132.358218
Energy at 298.15K	-132.360774
HF Energy	-131.924428
Nuclear repulsion energy	58.019117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	2944	3.68
2	A₁	2356	2244	1.28
3	A₁	1464	1394	2.77
4	A₁	939	895	2.98
5	E	3176	3024	2.47
5	E	3176	3024	2.47
6	E	1526	1453	10.26
6	E	1526	1453	10.26
7	E	1089	1037	1.87
7	E	1089	1037	1.87
8	E	361	344	0.69
8	E	361	344	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.189
C2	0.000	0.000	0.282
N3	0.000	0.000	1.447
H4	0.000	1.029	-1.562
H5	0.891	-0.514	-1.562
H6	-0.891	-0.514	-1.562

	C1	C2	N3	H4	H5	H6
C1		1.4708	2.6362	1.0944	1.0944	1.0944
C2	1.4708		1.1654	2.1115	2.1115	2.1115
N3	2.6362	1.1654		3.1803	3.1803	3.1803
H4	1.0944	2.1115	3.1803		1.7821	1.7821
H5	1.0944	2.1115	3.1803	1.7821		1.7821
H6	1.0944	2.1115	3.1803	1.7821	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.927
C2	C1	H5	109.927	C2	C1	H6	109.927
H4	C1	H5	109.011	H4	C1	H6	109.011
H5	C1	H6	109.011

All results from a given calculation for CH₃CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)