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	hartrees
Energy at 0K	-132.698121
Energy at 298.15K	-132.700697
HF Energy	-132.524166
Nuclear repulsion energy	58.513327

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	3075	3075	2.79	191.10	0.00	0.01
2	A₁	2298	2298	4.21	69.08	0.14	0.25
3	A₁	1423	1423	1.21	4.92	0.40	0.57
4	A₁	929	929	1.30	5.85	0.06	0.10
5	E	3151	3151	0.65	55.02	0.75	0.86
5	E	3151	3151	0.65	55.02	0.75	0.86
6	E	1492	1492	10.26	5.05	0.75	0.86
6	E	1492	1492	10.26	5.05	0.75	0.86
7	E	1070	1070	1.49	0.08	0.75	0.86
7	E	1070	1070	1.49	0.08	0.75	0.86
8	E	372	372	0.61	1.29	0.75	0.86
8	E	372	372	0.61	1.29	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	1.436
H4	0.000	1.022	-1.551
H5	0.885	-0.511	-1.551
H6	-0.885	-0.511	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4570	2.6138	1.0875	1.0875	1.0875
C2	1.4570		1.1568	2.0953	2.0953	2.0953
N3	2.6138	1.1568		3.1561	3.1561	3.1561
H4	1.0875	2.0953	3.1561		1.7697	1.7697
H5	1.0875	2.0953	3.1561	1.7697		1.7697
H6	1.0875	2.0953	3.1561	1.7697	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.022
C2	C1	H5	110.022	C2	C1	H6	110.022
H4	C1	H5	108.915	H4	C1	H6	108.915
H5	C1	H6	108.915

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP/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	-0.323
2	C	-0.298
3	N	-0.706
4	H	0.442
5	H	0.442
6	H	0.442

	x	y	z	Total
	0.000	0.000	-3.999	3.999
CHELPG
AIM
ESP

<r²>	45.346
(<r²>)^1/2	6.734

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)