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	hartrees
Energy at 0K	-132.759735
Energy at 298.15K	-132.762327
HF Energy	-132.759735
Nuclear repulsion energy	58.185770

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	3067	2943	4.12	140.38	0.00	0.00
2	A₁	2354	2258	6.96	48.81	0.30	0.46
3	A₁	1443	1384	1.89	14.31	0.60	0.75
4	A₁	931	893	1.76	3.61	0.19	0.32
5	E	3145	3017	2.89	72.91	0.75	0.86
5	E	3145	3017	2.89	72.92	0.75	0.86
6	E	1513	1452	9.44	17.45	0.75	0.86
6	E	1513	1452	9.44	17.45	0.75	0.86
7	E	1077	1033	2.43	0.10	0.75	0.86
7	E	1077	1033	2.43	0.10	0.75	0.86
8	E	381	366	0.34	4.02	0.75	0.86
8	E	381	366	0.34	4.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.280
N3	0.000	0.000	1.444
H4	0.000	1.027	-1.561
H5	0.890	-0.514	-1.561
H6	-0.890	-0.514	-1.561

	C1	C2	N3	H4	H5	H6
C1		1.4630	2.6273	1.0944	1.0944	1.0944
C2	1.4630		1.1643	2.1076	2.1076	2.1076
N3	2.6273	1.1643		3.1753	3.1753	3.1753
H4	1.0944	2.1076	3.1753		1.7793	1.7793
H5	1.0944	2.1076	3.1753	1.7793		1.7793
H6	1.0944	2.1076	3.1753	1.7793	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.166
C2	C1	H5	110.166	C2	C1	H6	110.166
H4	C1	H5	108.768	H4	C1	H6	108.768
H5	C1	H6	108.768

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	-0.555
2	C	0.369
3	N	-0.477
4	H	0.221
5	H	0.221
6	H	0.221

	x	y	z	Total
	0.000	0.000	-3.819	3.819
CHELPG
AIM
ESP

<r²>	45.324
(<r²>)^1/2	6.732

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)