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	hartrees
Energy at 0K	-132.382545
Energy at 298.15K	-132.385084
HF Energy	-131.933863
Nuclear repulsion energy	58.179752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	2955	5.13
2	A₁	2380	2243	1.51
3	A₁	1466	1382	0.90
4	A₁	943	889	3.12
5	E	3229	3043	2.14
5	E	3229	3043	2.14
6	E	1527	1439	9.67
6	E	1527	1439	9.67
7	E	1090	1027	0.44
7	E	1090	1027	0.44
8	E	348	328	0.28
8	E	348	328	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.188
C2	0.000	0.000	0.281
N3	0.000	0.000	1.445
H4	0.000	1.024	-1.557
H5	0.887	-0.512	-1.557
H6	-0.887	-0.512	-1.557

	C1	C2	N3	H4	H5	H6
C1		1.4687	2.6332	1.0881	1.0881	1.0881
C2	1.4687		1.1644	2.1034	2.1034	2.1034
N3	2.6332	1.1644		3.1717	3.1717	3.1717
H4	1.0881	2.1034	3.1717		1.7730	1.7730
H5	1.0881	2.1034	3.1717	1.7730		1.7730
H6	1.0881	2.1034	3.1717	1.7730	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.813
C2	C1	H5	109.813	C2	C1	H6	109.813
H4	C1	H5	109.127	H4	C1	H6	109.127
H5	C1	H6	109.127

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)