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	hartrees
Energy at 0K	-22.951227
Energy at 298.15K	-22.953790
Nuclear repulsion energy	30.803729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3098	2966	3.90
2	A₁	2380	2278	15.24
3	A₁	1402	1342	3.65
4	A₁	945	904	2.25
5	E	3189	3053	4.26
5	E	3189	3053	4.30
6	E	1467	1404	13.84
6	E	1467	1404	13.82
7	E	1039	995	2.59
7	E	1039	995	2.59
8	E	374	358	0.00
8	E	374	358	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.199
C2	0.000	0.000	0.282
N3	0.000	0.000	1.460
H4	0.000	1.035	-1.572
H5	0.896	-0.518	-1.572
H6	-0.896	-0.518	-1.572

	C1	C2	N3	H4	H5	H6
C1		1.4813	2.6596	1.1000	1.1000	1.1000
C2	1.4813		1.1783	2.1231	2.1231	2.1231
N3	2.6596	1.1783		3.2039	3.2039	3.2039
H4	1.1000	2.1231	3.2039		1.7927	1.7927
H5	1.1000	2.1231	3.2039	1.7927		1.7927
H6	1.1000	2.1231	3.2039	1.7927	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.791
C2	C1	H5	109.791	C2	C1	H6	109.791
H4	C1	H5	109.150	H4	C1	H6	109.150
H5	C1	H6	109.150

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B1B95/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	-0.331
2	C	-0.602
3	N	0.394
4	H	0.180
5	H	0.180
6	H	0.180

	x	y	z	Total
	0.000	0.000	-3.947	3.947
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)