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	hartrees
Energy at 0K	-132.718621
Energy at 298.15K	-132.721166
HF Energy	-132.718621
Nuclear repulsion energy	58.402017

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	2998	2998	4.78	206.92	0.01	0.01
2	A₁	2286	2286	8.86	85.92	0.15	0.26
3	A₁	1378	1378	1.67	7.85	0.35	0.52
4	A₁	912	912	0.54	5.67	0.04	0.08
5	E	3069	3069	1.73	62.37	0.75	0.86
5	E	3069	3069	1.73	62.09	0.75	0.86
6	E	1444	1444	9.84	5.64	0.75	0.86
6	E	1444	1444	9.84	5.50	0.75	0.86
7	E	1036	1036	1.56	0.08	0.75	0.86
7	E	1036	1036	1.56	0.08	0.75	0.86
8	E	366	366	0.32	1.20	0.75	0.86
8	E	366	366	0.32	1.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.279
N3	0.000	0.000	1.437
H4	0.000	1.027	-1.555
H5	0.889	-0.513	-1.555
H6	-0.889	-0.513	-1.555

	C1	C2	N3	H4	H5	H6
C1		1.4567	2.6154	1.0938	1.0938	1.0938
C2	1.4567		1.1587	2.1018	2.1018	2.1018
N3	2.6154	1.1587		3.1639	3.1639	3.1639
H4	1.0938	2.1018	3.1639		1.7783	1.7783
H5	1.0938	2.1018	3.1639	1.7783		1.7783
H6	1.0938	2.1018	3.1639	1.7783	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.177
C2	C1	H5	110.177	C2	C1	H6	110.177
H4	C1	H5	108.757	H4	C1	H6	108.757
H5	C1	H6	108.757

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/daug-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	0.128
2	C	0.156
3	N	-0.917
4	H	0.211
5	H	0.211
6	H	0.211

	x	y	z	Total
	0.000	0.000	-3.986	3.986
CHELPG
AIM
ESP

<r²>	45.357
(<r²>)^1/2	6.735

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)