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	hartrees
Energy at 0K	-132.741519
Energy at 298.15K	-132.744082
HF Energy	-132.741519
Nuclear repulsion energy	58.111001

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	2973	2966	5.70	151.38	0.00	0.00
2	A₁	2271	2266	5.75	57.60	0.27	0.43
3	A₁	1391	1388	4.02	12.24	0.61	0.76
4	A₁	901	899	1.10	3.31	0.15	0.26
5	E	3034	3027	4.71	73.83	0.75	0.86
5	E	3034	3027	4.71	73.82	0.75	0.86
6	E	1456	1453	10.99	12.53	0.75	0.86
6	E	1456	1453	10.99	12.53	0.75	0.86
7	E	1045	1043	2.96	0.03	0.75	0.86
7	E	1045	1043	2.96	0.03	0.75	0.86
8	E	374	373	0.11	3.38	0.75	0.86
8	E	374	373	0.11	3.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.183
C2	0.000	0.000	0.281
N3	0.000	0.000	1.445
H4	0.000	1.029	-1.568
H5	0.891	-0.515	-1.568
H6	-0.891	-0.515	-1.568

	C1	C2	N3	H4	H5	H6
C1		1.4642	2.6281	1.0990	1.0990	1.0990
C2	1.4642		1.1639	2.1167	2.1167	2.1167
N3	2.6281	1.1639		3.1844	3.1844	3.1844
H4	1.0990	2.1167	3.1844		1.7825	1.7825
H5	1.0990	2.1167	3.1844	1.7825		1.7825
H6	1.0990	2.1167	3.1844	1.7825	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.533
C2	C1	H5	110.533	C2	C1	H6	110.533
H4	C1	H5	108.389	H4	C1	H6	108.389
H5	C1	H6	108.389

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: BLYP/6-311G*

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	-0.621
2	C	0.066
3	N	-0.191
4	H	0.249
5	H	0.249
6	H	0.249

	x	y	z	Total
	0.000	0.000	-3.782	3.782
CHELPG
AIM
ESP

<r²>	45.716
(<r²>)^1/2	6.761

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)