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	hartrees
Energy at 0K	-132.806800
Energy at 298.15K	-132.809401
HF Energy	-132.806800
Nuclear repulsion energy	58.663792

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	3048	2947	2.90	169.83	0.00	0.00
2	A₁	2367	2288	9.64	61.54	0.22	0.36
3	A₁	1414	1367	2.20	6.91	0.49	0.66
4	A₁	927	897	1.24	3.85	0.09	0.16
5	E	3116	3012	1.19	62.16	0.75	0.86
5	E	3116	3012	1.19	62.16	0.75	0.86
6	E	1475	1426	10.13	7.56	0.75	0.86
6	E	1475	1426	10.13	7.56	0.75	0.86
7	E	1063	1027	2.07	0.02	0.75	0.86
7	E	1063	1027	2.07	0.02	0.75	0.86
8	E	381	368	0.40	2.34	0.75	0.86
8	E	381	368	0.40	2.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.174
C2	0.000	0.000	0.281
N3	0.000	0.000	1.430
H4	0.000	1.023	-1.550
H5	0.886	-0.511	-1.550
H6	-0.886	-0.511	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4552	2.6048	1.0895	1.0895	1.0895
C2	1.4552		1.1497	2.0972	2.0972	2.0972
N3	2.6048	1.1497		3.1512	3.1512	3.1512
H4	1.0895	2.0972	3.1512		1.7712	1.7712
H5	1.0895	2.0972	3.1512	1.7712		1.7712
H6	1.0895	2.0972	3.1512	1.7712	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.179
C2	C1	H5	110.179	C2	C1	H6	110.179
H4	C1	H5	108.754	H4	C1	H6	108.754
H5	C1	H6	108.754

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.256
2	C	-0.101
3	N	-0.039
4	H	0.132
5	H	0.132
6	H	0.132

	x	y	z	Total
	0.000	0.000	-3.941	3.941
CHELPG
AIM
ESP

<r²>	45.068
(<r²>)^1/2	6.713

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)