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	hartrees
Energy at 0K	-132.429685
Energy at 298.15K	-132.432263
HF Energy	-131.969901
Nuclear repulsion energy	58.488131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2941	5.30
2	A₁	2394	2269	1.09
3	A₁	1451	1375	0.85
4	A₁	939	890	2.78
5	E	3188	3022	2.54
5	E	3188	3022	2.54
6	E	1508	1430	10.09
6	E	1508	1430	10.09
7	E	1086	1030	0.39
7	E	1086	1030	0.39
8	E	365	346	0.45
8	E	365	346	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.181
C2	0.000	0.000	0.282
N3	0.000	0.000	1.435
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		1.4635	2.6165	1.0887	1.0887	1.0887
C2	1.4635		1.1530	2.0999	2.0999	2.0999
N3	2.6165	1.1530		3.1569	3.1569	3.1569
H4	1.0887	2.0999	3.1569		1.7737	1.7737
H5	1.0887	2.0999	3.1569	1.7737		1.7737
H6	1.0887	2.0999	3.1569	1.7737	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.852
C2	C1	H5	109.852	C2	C1	H6	109.852
H4	C1	H5	109.087	H4	C1	H6	109.087
H5	C1	H6	109.088

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCD/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: CCD/TZVP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)