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	hartrees
Energy at 0K	-132.612365
Energy at 298.15K	-132.614951
HF Energy	-132.472888
Nuclear repulsion energy	58.160470

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	3102	2944	2.95	126.86	0.00	0.00
2	A₁	2318	2200	1.94	39.60	0.29	0.45
3	A₁	1458	1384	2.24	12.10	0.62	0.77
4	A₁	939	891	2.07	3.88	0.21	0.34
5	E	3183	3022	1.65	66.29	0.75	0.86
5	E	3183	3022	1.65	66.29	0.75	0.86
6	E	1523	1446	10.19	17.17	0.75	0.86
6	E	1523	1446	10.19	17.17	0.75	0.86
7	E	1089	1033	2.73	0.15	0.75	0.86
7	E	1089	1033	2.73	0.15	0.75	0.86
8	E	376	356	0.57	3.88	0.75	0.86
8	E	376	356	0.57	3.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.278
N3	0.000	0.000	1.445
H4	0.000	1.025	-1.561
H5	0.888	-0.512	-1.561
H6	-0.888	-0.512	-1.561

	C1	C2	N3	H4	H5	H6
C1		1.4625	2.6297	1.0919	1.0919	1.0919
C2	1.4625		1.1671	2.1056	2.1056	2.1056
N3	2.6297	1.1671		3.1763	3.1763	3.1763
H4	1.0919	2.1056	3.1763		1.7751	1.7751
H5	1.0919	2.1056	3.1763	1.7751		1.7751
H6	1.0919	2.1056	3.1763	1.7751	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.185
C2	C1	H5	110.185	C2	C1	H6	110.185
H4	C1	H5	108.749	H4	C1	H6	108.749
H5	C1	H6	108.749

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP/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	-0.536
2	C	0.314
3	N	-0.420
4	H	0.214
5	H	0.214
6	H	0.214

	x	y	z	Total
	0.000	0.000	-3.789	3.789
CHELPG
AIM
ESP

<r²>	45.461
(<r²>)^1/2	6.742

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)