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	hartrees
Energy at 0K	-132.629909
Energy at 298.15K	-132.632460
HF Energy	-132.629909
Nuclear repulsion energy	58.325164

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	2981	2981	2.36	193.18	0.01	0.01
2	A₁	2280	2280	10.00	81.67	0.18	0.30
3	A₁	1355	1355	3.39	7.68	0.40	0.57
4	A₁	922	922	0.29	5.24	0.05	0.10
5	E	3054	3054	0.38	61.45	0.75	0.86
5	E	3054	3054	0.38	61.46	0.75	0.86
6	E	1421	1421	11.42	5.49	0.75	0.86
6	E	1421	1421	11.42	5.49	0.75	0.86
7	E	1014	1014	2.16	0.11	0.75	0.86
7	E	1014	1014	2.16	0.11	0.75	0.86
8	E	369	369	0.19	1.55	0.75	0.86
8	E	369	369	0.19	1.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.277
N3	0.000	0.000	1.439
H4	0.000	1.030	-1.558
H5	0.892	-0.515	-1.558
H6	-0.892	-0.515	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4535	2.6158	1.0979	1.0979	1.0979
C2	1.4535		1.1623	2.1039	2.1039	2.1039
N3	2.6158	1.1623		3.1690	3.1690	3.1690
H4	1.0979	2.1039	3.1690		1.7833	1.7833
H5	1.0979	2.1039	3.1690	1.7833		1.7833
H6	1.0979	2.1039	3.1690	1.7833	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.322
C2	C1	H5	110.322	C2	C1	H6	110.322
H4	C1	H5	108.608	H4	C1	H6	108.608
H5	C1	H6	108.608

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/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	-0.210
2	C	0.675
3	N	-0.917
4	H	0.151
5	H	0.151
6	H	0.151

	x	y	z	Total
	0.000	0.000	-4.014	4.014
CHELPG
AIM
ESP

<r²>	45.465
(<r²>)^1/2	6.743

All results from a given calculation for CH3CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)