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	hartrees
Energy at 0K	-132.795204
Energy at 298.15K	-132.797805
HF Energy	-132.795204
Nuclear repulsion energy	58.449447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3048	3048	4.20	158.11	0.00	0.00
2	A₁	2344	2344	7.71	55.38	0.27	0.42
3	A₁	1415	1415	2.22	8.96	0.62	0.76
4	A₁	928	928	1.38	3.67	0.14	0.25
5	E	3122	3122	2.87	69.07	0.75	0.86
5	E	3122	3122	2.86	69.07	0.75	0.86
6	E	1487	1487	10.67	11.04	0.75	0.86
6	E	1487	1487	10.67	11.04	0.75	0.86
7	E	1063	1063	1.95	0.00	0.75	0.86
7	E	1063	1063	1.95	0.00	0.75	0.86
8	E	382	382	0.14	3.66	0.75	0.86
8	E	382	382	0.14	3.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.279
N3	0.000	0.000	1.436
H4	0.000	1.026	-1.553
H5	0.889	-0.513	-1.553
H6	-0.889	-0.513	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4577	2.6145	1.0923	1.0923	1.0923
C2	1.4577		1.1567	2.0999	2.0999	2.0999
N3	2.6145	1.1567		3.1602	3.1602	3.1602
H4	1.0923	2.0999	3.1602		1.7772	1.7772
H5	1.0923	2.0999	3.1602	1.7772		1.7772
H6	1.0923	2.0999	3.1602	1.7772	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.050
C2	C1	H5	110.050	C2	C1	H6	110.050
H4	C1	H5	108.886	H4	C1	H6	108.886
H5	C1	H6	108.886

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: TPSSh/6-311G**

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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Number	Element	Mulliken
1	C	-0.242
2	C	0.060
3	N	-0.295
4	H	0.159
5	H	0.159
6	H	0.159

	x	y	z	Total
	0.000	0.000	-3.884	3.884
CHELPG
AIM
ESP

<r²>	45.146
(<r²>)^1/2	6.719

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)