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	hartrees
Energy at 0K	-132.708305
Energy at 298.15K	-132.710908
HF Energy	-132.708305
Nuclear repulsion energy	58.292218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2956	2.74
2	A₁	2380	2297	10.49
3	A₁	1381	1333	2.25
4	A₁	952	919	1.19
5	E	3156	3046	0.17
5	E	3156	3046	0.17
6	E	1440	1390	11.87
6	E	1440	1390	11.87
7	E	1038	1002	3.38
7	E	1038	1002	3.38
8	E	387	373	0.10
8	E	387	373	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.278
N3	0.000	0.000	1.439
H4	0.000	1.032	-1.558
H5	0.894	-0.516	-1.558
H6	-0.894	-0.516	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4558	2.6173	1.0997	1.0997	1.0997
C2	1.4558		1.1614	2.1058	2.1058	2.1058
N3	2.6173	1.1614		3.1697	3.1697	3.1697
H4	1.0997	2.1058	3.1697		1.7876	1.7876
H5	1.0997	2.1058	3.1697	1.7876		1.7876
H6	1.0997	2.1058	3.1697	1.7876	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.198
C2	C1	H5	110.198	C2	C1	H6	110.198
H4	C1	H5	108.735	H4	C1	H6	108.735
H5	C1	H6	108.735

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3PW91/cc-pVDZ

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	-0.042
2	C	-0.122
3	N	-0.139
4	H	0.101
5	H	0.101
6	H	0.101

	x	y	z	Total
	0.000	0.000	-3.786	3.786
CHELPG
AIM
ESP

<r²>	45.130
(<r²>)^1/2	6.718

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)