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	hartrees
Energy at 0K	-132.804962
Energy at 298.15K	-132.807565
HF Energy	-132.804962
Nuclear repulsion energy	58.622980

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	3052	2940	3.14	172.99	0.00	0.00
2	A₁	2374	2287	9.75	63.94	0.23	0.37
3	A₁	1418	1366	3.51	7.76	0.59	0.74
4	A₁	929	895	1.55	3.32	0.10	0.19
5	E	3122	3007	1.24	64.80	0.75	0.86
5	E	3122	3007	1.24	64.80	0.75	0.86
6	E	1478	1424	12.03	9.76	0.75	0.86
6	E	1478	1424	12.03	9.76	0.75	0.86
7	E	1065	1026	2.01	0.01	0.75	0.86
7	E	1065	1026	2.01	0.01	0.75	0.86
8	E	383	369	0.23	4.66	0.75	0.86
8	E	383	369	0.23	4.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.175
C2	0.000	0.000	0.281
N3	0.000	0.000	1.431
H4	0.000	1.024	-1.551
H5	0.887	-0.512	-1.551
H6	-0.887	-0.512	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4554	2.6062	1.0907	1.0907	1.0907
C2	1.4554		1.1508	2.0984	2.0984	2.0984
N3	2.6062	1.1508		3.1533	3.1533	3.1533
H4	1.0907	2.0984	3.1533		1.7731	1.7731
H5	1.0907	2.0984	3.1533	1.7731		1.7731
H6	1.0907	2.0984	3.1533	1.7731	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.183
C2	C1	H5	110.183	C2	C1	H6	110.183
H4	C1	H5	108.750	H4	C1	H6	108.750
H5	C1	H6	108.750

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3LYPultrafine/TZVP

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	-0.416
2	C	0.046
3	N	-0.124
4	H	0.165
5	H	0.165
6	H	0.165

	x	y	z	Total
	0.000	0.000	-3.996	3.996
CHELPG
AIM
ESP

<r²>	45.214
(<r²>)^1/2	6.724

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)