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	hartrees
Energy at 0K	-132.763462
Energy at 298.15K	-132.766053
HF Energy	-132.763462
Nuclear repulsion energy	58.218321

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	3062	2936	3.92	145.26	0.00	0.00
2	A₁	2353	2256	7.31	49.34	0.30	0.46
3	A₁	1426	1367	1.82	13.40	0.59	0.74
4	A₁	930	892	1.60	3.65	0.19	0.32
5	E	3143	3013	2.55	71.96	0.75	0.86
5	E	3143	3013	2.55	71.96	0.75	0.86
6	E	1498	1436	9.26	16.94	0.75	0.86
6	E	1498	1436	9.26	16.94	0.75	0.86
7	E	1064	1020	2.25	0.08	0.75	0.86
7	E	1064	1020	2.25	0.08	0.75	0.86
8	E	381	365	0.32	4.00	0.75	0.86
8	E	381	365	0.32	4.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.183
C2	0.000	0.000	0.279
N3	0.000	0.000	1.443
H4	0.000	1.027	-1.559
H5	0.889	-0.513	-1.559
H6	-0.889	-0.513	-1.559

	C1	C2	N3	H4	H5	H6
C1		1.4617	2.6260	1.0933	1.0933	1.0933
C2	1.4617		1.1643	2.1049	2.1049	2.1049
N3	2.6260	1.1643		3.1726	3.1726	3.1726
H4	1.0933	2.1049	3.1726		1.7783	1.7783
H5	1.0933	2.1049	3.1726	1.7783		1.7783
H6	1.0933	2.1049	3.1726	1.7783	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.104
C2	C1	H5	110.104	C2	C1	H6	110.104
H4	C1	H5	108.831	H4	C1	H6	108.831
H5	C1	H6	108.831

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.422
2	C	0.348
3	N	-0.478
4	H	0.184
5	H	0.184
6	H	0.184

	x	y	z	Total
	0.000	0.000	-3.832	3.832
CHELPG
AIM
ESP

<r²>	45.267
(<r²>)^1/2	6.728

All results from a given calculation for CH3CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)