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	hartrees
Energy at 0K	-132.654422
Energy at 298.15K	-132.657037
HF Energy	-132.654422
Nuclear repulsion energy	58.769764

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	3069	3069	1.81	177.12	0.00	0.00
2	A₁	2392	2392	11.72	65.67	0.22	0.36
3	A₁	1403	1403	3.28	5.57	0.51	0.67
4	A₁	949	949	1.04	4.43	0.08	0.14
5	E	3150	3150	0.26	58.53	0.75	0.86
5	E	3150	3150	0.26	58.53	0.75	0.86
6	E	1466	1466	11.48	6.89	0.75	0.86
6	E	1466	1466	11.48	6.89	0.75	0.86
7	E	1055	1055	2.50	0.02	0.75	0.86
7	E	1055	1055	2.50	0.02	0.75	0.86
8	E	391	391	0.41	2.63	0.75	0.86
8	E	391	391	0.41	2.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.171
C2	0.000	0.000	0.279
N3	0.000	0.000	1.427
H4	0.000	1.024	-1.546
H5	0.886	-0.512	-1.546
H6	-0.886	-0.512	-1.546

	C1	C2	N3	H4	H5	H6
C1		1.4494	2.5981	1.0900	1.0900	1.0900
C2	1.4494		1.1486	2.0917	2.0917	2.0917
N3	2.5981	1.1486		3.1441	3.1441	3.1441
H4	1.0900	2.0917	3.1441		1.7728	1.7728
H5	1.0900	2.0917	3.1441	1.7728		1.7728
H6	1.0900	2.0917	3.1441	1.7728	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.107
C2	C1	H5	110.107	C2	C1	H6	110.107
H4	C1	H5	108.828	H4	C1	H6	108.828
H5	C1	H6	108.828

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HSEh1PBE/Def2TZVPP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.098
2	C	-0.244
3	N	-0.018
4	H	0.120
5	H	0.120
6	H	0.120

	x	y	z	Total
	0.000	0.000	-4.022	4.022
CHELPG
AIM
ESP

<r²>	44.873
(<r²>)^1/2	6.699

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)