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	hartrees
Energy at 0K	-132.425374
Energy at 298.15K	-132.427962
HF Energy	-131.970525
Nuclear repulsion energy	58.634775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	2920	4.22
2	A₁	2457	2297	3.54
3	A₁	1451	1357	1.08
4	A₁	948	886	2.90
5	E	3208	3000	1.91
5	E	3208	3000	1.91
6	E	1508	1411	10.63
6	E	1508	1411	10.63
7	E	1087	1016	0.45
7	E	1087	1016	0.45
8	E	369	345	0.40
8	E	369	345	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.283
N3	0.000	0.000	1.431
H4	0.000	1.023	-1.547
H5	0.886	-0.511	-1.547
H6	-0.886	-0.511	-1.547

	C1	C2	N3	H4	H5	H6
C1		1.4617	2.6098	1.0873	1.0873	1.0873
C2	1.4617		1.1481	2.0968	2.0968	2.0968
N3	2.6098	1.1481		3.1492	3.1492	3.1492
H4	1.0873	2.0968	3.1492		1.7718	1.7718
H5	1.0873	2.0968	3.1492	1.7718		1.7718
H6	1.0873	2.0968	3.1492	1.7718	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.817
C2	C1	H5	109.817	C2	C1	H6	109.817
H4	C1	H5	109.123	H4	C1	H6	109.123
H5	C1	H6	109.123

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)