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	hartrees
Energy at 0K	-132.708445
Energy at 298.15K	-132.710998
HF Energy	-132.708445
Nuclear repulsion energy	57.860800

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	2983	2960	4.16	142.43	0.00	0.00
2	A₁	2278	2260	5.41	51.12	0.30	0.46
3	A₁	1382	1371	1.59	16.29	0.58	0.73
4	A₁	904	897	0.93	3.41	0.20	0.33
5	E	3053	3029	2.83	70.77	0.75	0.86
5	E	3053	3029	2.83	70.77	0.75	0.86
6	E	1449	1437	8.70	17.85	0.75	0.86
6	E	1449	1437	8.70	17.85	0.75	0.86
7	E	1034	1026	2.87	0.13	0.75	0.86
7	E	1034	1026	2.87	0.13	0.75	0.86
8	E	372	369	0.31	3.58	0.75	0.86
8	E	372	369	0.31	3.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.188
C2	0.000	0.000	0.280
N3	0.000	0.000	1.452
H4	0.000	1.032	-1.572
H5	0.894	-0.516	-1.572
H6	-0.894	-0.516	-1.572

	C1	C2	N3	H4	H5	H6
C1		1.4677	2.6404	1.1009	1.1009	1.1009
C2	1.4677		1.1727	2.1196	2.1196	2.1196
N3	2.6404	1.1727		3.1954	3.1954	3.1954
H4	1.1009	2.1196	3.1954		1.7873	1.7873
H5	1.1009	2.1196	3.1954	1.7873		1.7873
H6	1.1009	2.1196	3.1954	1.7873	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.397
C2	C1	H5	110.397	C2	C1	H6	110.397
H4	C1	H5	108.530	H4	C1	H6	108.530
H5	C1	H6	108.530

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: BLYP/6-31G**

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	-0.348
2	C	0.334
3	N	-0.451
4	H	0.155
5	H	0.155
6	H	0.155

	x	y	z	Total
	0.000	0.000	-3.744	3.744
CHELPG
AIM
ESP

<r²>	45.724
(<r²>)^1/2	6.762

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)