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	hartrees
Energy at 0K	-132.606428
Energy at 298.15K	-132.609042
HF Energy	-132.606428
Nuclear repulsion energy	58.457973

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	3083	2942	1.89	139.09	0.00	0.00
2	A₁	2409	2299	10.10	50.37	0.30	0.46
3	A₁	1415	1350	4.48	12.02	0.62	0.77
4	A₁	954	911	1.52	3.59	0.20	0.33
5	E	3173	3028	0.49	67.41	0.75	0.86
5	E	3173	3028	0.49	67.41	0.75	0.86
6	E	1479	1412	11.48	16.30	0.75	0.86
6	E	1479	1412	11.48	16.30	0.75	0.86
7	E	1058	1010	4.03	0.04	0.75	0.86
7	E	1058	1010	4.03	0.04	0.75	0.86
8	E	391	373	0.40	4.00	0.75	0.86
8	E	391	373	0.40	4.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.176
C2	0.000	0.000	0.278
N3	0.000	0.000	1.436
H4	0.000	1.026	-1.554
H5	0.888	-0.513	-1.554
H6	-0.888	-0.513	-1.554

	C1	C2	N3	H4	H5	H6
C1		1.4540	2.6125	1.0928	1.0928	1.0928
C2	1.4540		1.1585	2.0989	2.0989	2.0989
N3	2.6125	1.1585		3.1608	3.1608	3.1608
H4	1.0928	2.0989	3.1608		1.7764	1.7764
H5	1.0928	2.0989	3.1608	1.7764		1.7764
H6	1.0928	2.0989	3.1608	1.7764	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.197
C2	C1	H5	110.197	C2	C1	H6	110.197
H4	C1	H5	108.736	H4	C1	H6	108.736
H5	C1	H6	108.736

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HSEh1PBE/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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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	-0.452
2	C	0.334
3	N	-0.464
4	H	0.194
5	H	0.194
6	H	0.194

	x	y	z	Total
	0.000	0.000	-3.870	3.870
CHELPG
AIM
ESP

<r²>	44.974
(<r²>)^1/2	6.706

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)