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	hartrees
Energy at 0K	-132.770899
Energy at 298.15K	-132.773468
HF Energy	-132.770899
Nuclear repulsion energy	58.252371

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	3050	2960	3.39	197.55	0.00	0.01
2	A₁	2354	2284	10.69	78.31	0.17	0.29
3	A₁	1381	1340	1.60	6.00	0.40	0.57
4	A₁	932	904	1.46	5.49	0.06	0.11
5	E	3130	3037	0.96	60.10	0.75	0.86
5	E	3130	3037	0.96	60.11	0.75	0.86
6	E	1441	1399	10.35	5.45	0.75	0.86
6	E	1441	1399	10.35	5.45	0.75	0.86
7	E	1039	1008	1.72	0.09	0.75	0.86
7	E	1039	1008	1.72	0.09	0.75	0.86
8	E	370	359	0.45	1.59	0.75	0.86
8	E	370	359	0.45	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.280
N3	0.000	0.000	1.440
H4	0.000	1.031	-1.558
H5	0.893	-0.516	-1.558
H6	-0.893	-0.516	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4618	2.6222	1.0977	1.0977	1.0977
C2	1.4618		1.1604	2.1075	2.1075	2.1075
N3	2.6222	1.1604		3.1708	3.1708	3.1708
H4	1.0977	2.1075	3.1708		1.7861	1.7861
H5	1.0977	2.1075	3.1708	1.7861		1.7861
H6	1.0977	2.1075	3.1708	1.7861	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.044
C2	C1	H5	110.044	C2	C1	H6	110.044
H4	C1	H5	108.892	H4	C1	H6	108.892
H5	C1	H6	108.892

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.826
2	C	-0.184
3	N	-0.205
4	H	-0.146
5	H	-0.146
6	H	-0.146

	x	y	z	Total
	0.000	0.000	-4.054	4.054
CHELPG
AIM
ESP

<r²>	45.650
(<r²>)^1/2	6.757

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)