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	hartrees
Energy at 0K	-22.985853
Energy at 298.15K	-22.988399
HF Energy	-22.985853
Nuclear repulsion energy	30.734251

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	3071	2966	6.27	165.22	0.00	0.00
2	A₁	2356	2275	11.82	55.41	0.21	0.35
3	A₁	1407	1359	1.58	7.72	0.75	0.85
4	A₁	917	885	3.84	5.03	0.22	0.35
5	E	3152	3044	6.90	65.71	0.75	0.86
5	E	3152	3044	6.91	65.72	0.75	0.86
6	E	1475	1424	13.05	14.05	0.75	0.86
6	E	1475	1424	13.05	14.05	0.75	0.86
7	E	1051	1015	1.77	1.02	0.75	0.86
7	E	1051	1015	1.77	1.02	0.75	0.86
8	E	367	354	0.01	3.93	0.75	0.86
8	E	367	354	0.01	3.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.204
C2	0.000	0.000	0.285
N3	0.000	0.000	1.463
H4	0.000	1.037	-1.575
H5	0.898	-0.519	-1.575
H6	-0.898	-0.519	-1.575

	C1	C2	N3	H4	H5	H6
C1		1.4890	2.6677	1.1016	1.1016	1.1016
C2	1.4890		1.1787	2.1297	2.1297	2.1297
N3	2.6677	1.1787		3.2108	3.2108	3.2108
H4	1.1016	2.1297	3.2108		1.7967	1.7967
H5	1.1016	2.1297	3.2108	1.7967		1.7967
H6	1.1016	2.1297	3.2108	1.7967	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.677
C2	C1	H5	109.677	C2	C1	H6	109.677
H4	C1	H5	109.265	H4	C1	H6	109.265
H5	C1	H6	109.265

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3LYP/CEP-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	-0.361
2	C	-0.577
3	N	0.381
4	H	0.186
5	H	0.186
6	H	0.186

	x	y	z	Total
	0.000	0.000	-3.982	3.982
CHELPG
AIM
ESP

<r²>	38.970
(<r²>)^1/2	6.243

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)