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	hartrees
Energy at 0K	-132.757459
Energy at 298.15K	-132.760002
HF Energy	-132.757459
Nuclear repulsion energy	58.244157

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	2969	2952	3.79	190.10	0.01	0.01
2	A₁	2265	2252	8.51	81.23	0.17	0.30
3	A₁	1377	1369	1.72	8.07	0.37	0.54
4	A₁	898	893	0.59	4.82	0.05	0.10
5	E	3029	3013	1.43	63.03	0.75	0.86
5	E	3029	3013	1.43	63.03	0.75	0.86
6	E	1441	1433	10.15	5.70	0.75	0.86
6	E	1441	1433	10.15	5.70	0.75	0.86
7	E	1032	1026	1.55	0.09	0.75	0.86
7	E	1032	1026	1.55	0.09	0.75	0.86
8	E	364	362	0.31	1.67	0.75	0.86
8	E	364	362	0.31	1.67	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		1.4617	2.6229	1.0961	1.0961	1.0961
C2	1.4617		1.1612	2.1097	2.1097	2.1097
N3	2.6229	1.1612		3.1745	3.1745	3.1745
H4	1.0961	2.1097	3.1745		1.7804	1.7804
H5	1.0961	2.1097	3.1745	1.7804		1.7804
H6	1.0961	2.1097	3.1745	1.7804	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.317
C2	C1	H5	110.317	C2	C1	H6	110.317
H4	C1	H5	108.613	H4	C1	H6	108.613
H5	C1	H6	108.613

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.288
2	C	0.590
3	N	-0.832
4	H	0.177
5	H	0.177
6	H	0.177

	x	y	z	Total
	0.000	0.000	-4.008	4.008
CHELPG
AIM
ESP

<r²>	45.739
(<r²>)^1/2	6.763

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)