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	hartrees
Energy at 0K	-132.646716
Energy at 298.15K	-132.649326
HF Energy	-132.483646
Nuclear repulsion energy	58.359227

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	3090	2950	2.51	125.66	0.00	0.00
2	A₁	2312	2208	2.75	42.85	0.25	0.39
3	A₁	1424	1360	1.25	8.95	0.58	0.73
4	A₁	932	890	1.41	4.18	0.15	0.27
5	E	3173	3030	0.74	60.26	0.75	0.86
5	E	3173	3030	0.74	60.26	0.75	0.86
6	E	1492	1425	8.85	12.93	0.75	0.86
6	E	1492	1425	8.85	12.93	0.75	0.86
7	E	1070	1022	2.44	0.04	0.75	0.86
7	E	1070	1022	2.44	0.04	0.75	0.86
8	E	387	369	0.76	2.50	0.75	0.86
8	E	387	369	0.76	2.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.278
N3	0.000	0.000	1.440
H4	0.000	1.024	-1.556
H5	0.887	-0.512	-1.556
H6	-0.887	-0.512	-1.556

	C1	C2	N3	H4	H5	H6
C1		1.4582	2.6196	1.0906	1.0906	1.0906
C2	1.4582		1.1614	2.1007	2.1007	2.1007
N3	2.6196	1.1614		3.1658	3.1658	3.1658
H4	1.0906	2.1007	3.1658		1.7731	1.7731
H5	1.0906	2.1007	3.1658	1.7731		1.7731
H6	1.0906	2.1007	3.1658	1.7731	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.177
C2	C1	H5	110.177	C2	C1	H6	110.177
H4	C1	H5	108.756	H4	C1	H6	108.756
H5	C1	H6	108.756

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.510
2	C	0.197
3	N	-0.240
4	H	0.185
5	H	0.185
6	H	0.185

	x	y	z	Total
	0.000	0.000	-3.801	3.801
CHELPG
AIM
ESP

<r²>	45.173
(<r²>)^1/2	6.721

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)