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	hartrees
Energy at 0K	-132.761127
Energy at 298.15K	-132.763674
HF Energy	-132.761127
Nuclear repulsion energy	58.244460

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	2974	2964	4.11	208.08	0.01	0.01
2	A₁	2264	2257	8.63	87.05	0.16	0.27
3	A₁	1375	1371	1.58	8.52	0.36	0.53
4	A₁	899	896	0.62	5.00	0.05	0.09
5	E	3033	3023	1.40	63.81	0.75	0.86
5	E	3033	3023	1.40	63.82	0.75	0.86
6	E	1439	1434	9.75	5.69	0.75	0.86
6	E	1439	1434	9.75	5.68	0.75	0.86
7	E	1035	1031	1.51	0.09	0.75	0.86
7	E	1035	1031	1.51	0.09	0.75	0.86
8	E	365	363	0.35	1.30	0.75	0.86
8	E	365	363	0.36	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.181
C2	0.000	0.000	0.280
N3	0.000	0.000	1.442
H4	0.000	1.028	-1.562
H5	0.890	-0.514	-1.562
H6	-0.890	-0.514	-1.562

	C1	C2	N3	H4	H5	H6
C1		1.4618	2.6230	1.0961	1.0961	1.0961
C2	1.4618		1.1612	2.1094	2.1094	2.1094
N3	2.6230	1.1612		3.1742	3.1742	3.1742
H4	1.0961	2.1094	3.1742		1.7806	1.7806
H5	1.0961	2.1094	3.1742	1.7806		1.7806
H6	1.0961	2.1094	3.1742	1.7806	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.292
C2	C1	H5	110.292	C2	C1	H6	110.292
H4	C1	H5	108.638	H4	C1	H6	108.638
H5	C1	H6	108.638

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: BLYP/aug-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	-0.425
2	C	0.114
3	N	-0.348
4	H	0.220
5	H	0.220
6	H	0.220

	x	y	z	Total
	0.000	0.000	-3.994	3.994
CHELPG
AIM
ESP

<r²>	45.738
(<r²>)^1/2	6.763

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)