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	hartrees
Energy at 0K	-132.745676
Energy at 298.15K	-132.748240
HF Energy	-132.745676
Nuclear repulsion energy	58.124891

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	2970	2958	4.59	162.46	0.00	0.00
2	A₁	2271	2262	6.13	57.88	0.27	0.43
3	A₁	1376	1371	3.18	11.04	0.59	0.74
4	A₁	901	898	0.86	3.39	0.14	0.25
5	E	3032	3020	3.02	72.71	0.75	0.86
5	E	3032	3020	3.02	72.71	0.75	0.86
6	E	1440	1434	10.53	11.61	0.75	0.86
6	E	1440	1434	10.53	11.61	0.75	0.86
7	E	1035	1030	2.67	0.01	0.75	0.86
7	E	1035	1030	2.67	0.01	0.75	0.86
8	E	373	372	0.09	3.29	0.75	0.86
8	E	373	372	0.09	3.29	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	1.030	-1.566
H5	0.892	-0.515	-1.566
H6	-0.892	-0.515	-1.566

	C1	C2	N3	H4	H5	H6
C1		1.4638	2.6277	1.0988	1.0988	1.0988
C2	1.4638		1.1639	2.1141	2.1141	2.1141
N3	2.6277	1.1639		3.1815	3.1815	3.1815
H4	1.0988	2.1141	3.1815		1.7841	1.7841
H5	1.0988	2.1141	3.1815	1.7841		1.7841
H6	1.0988	2.1141	3.1815	1.7841	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.367
C2	C1	H5	110.367	C2	C1	H6	110.367
H4	C1	H5	108.560	H4	C1	H6	108.560
H5	C1	H6	108.560

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	-0.246
2	C	-0.020
3	N	-0.190
4	H	0.152
5	H	0.152
6	H	0.152

	x	y	z	Total
	0.000	0.000	-3.800	3.800
CHELPG
AIM
ESP

<r²>	45.666
(<r²>)^1/2	6.758

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)