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	hartrees
Energy at 0K	-132.714727
Energy at 298.15K	-132.717325
HF Energy	-132.714727
Nuclear repulsion energy	58.074216

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	3060	2944	3.88	141.66	0.00	0.00
2	A₁	2327	2239	7.36	44.78	0.30	0.46
3	A₁	1470	1414	8.97	16.83	0.62	0.76
4	A₁	940	905	2.49	3.66	0.19	0.32
5	E	3138	3019	3.11	71.07	0.75	0.86
5	E	3138	3019	3.11	71.07	0.75	0.86
6	E	1519	1461	14.94	21.10	0.75	0.86
6	E	1519	1461	14.94	21.10	0.75	0.86
7	E	1103	1061	3.80	0.08	0.75	0.86
7	E	1103	1061	3.80	0.08	0.75	0.86
8	E	376	362	0.00	4.97	0.75	0.86
8	E	376	362	0.00	4.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.277
N3	0.000	0.000	1.448
H4	0.000	1.025	-1.568
H5	0.887	-0.512	-1.568
H6	-0.887	-0.512	-1.568

	C1	C2	N3	H4	H5	H6
C1		1.4588	2.6305	1.0948	1.0948	1.0948
C2	1.4588		1.1716	2.1103	2.1103	2.1103
N3	2.6305	1.1716		3.1857	3.1857	3.1857
H4	1.0948	2.1103	3.1857		1.7746	1.7746
H5	1.0948	2.1103	3.1857	1.7746		1.7746
H6	1.0948	2.1103	3.1857	1.7746	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.645
C2	C1	H5	110.645	C2	C1	H6	110.645
H4	C1	H5	108.272	H4	C1	H6	108.272
H5	C1	H6	108.272

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3LYP/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	-0.457
2	C	0.125
3	N	-0.267
4	H	0.200
5	H	0.200
6	H	0.200

	x	y	z	Total
	0.000	0.000	-3.883	3.883
CHELPG
AIM
ESP

<r²>	45.623
(<r²>)^1/2	6.754

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)