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	hartrees
Energy at 0K	-132.631461
Energy at 298.15K	-132.634012
HF Energy	-132.631461
Nuclear repulsion energy	58.308005

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	2962	2.42	179.29	0.00	0.01
2	A₁	2283	2267	8.75	66.41	0.24	0.38
3	A₁	1354	1345	3.86	8.68	0.49	0.66
4	A₁	922	915	0.34	4.27	0.09	0.16
5	E	3055	3034	0.63	64.67	0.75	0.86
5	E	3055	3034	0.63	64.67	0.75	0.86
6	E	1420	1410	10.63	7.96	0.75	0.86
6	E	1420	1410	10.63	7.95	0.75	0.86
7	E	1016	1009	2.49	0.02	0.75	0.86
7	E	1016	1009	2.49	0.02	0.75	0.86
8	E	368	366	0.10	2.09	0.75	0.86
8	E	368	366	0.10	2.08	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	1.440
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		1.4540	2.6166	1.0982	1.0982	1.0982
C2	1.4540		1.1627	2.1044	2.1044	2.1044
N3	2.6166	1.1627		3.1698	3.1698	3.1698
H4	1.0982	2.1044	3.1698		1.7838	1.7838
H5	1.0982	2.1044	3.1698	1.7838		1.7838
H6	1.0982	2.1044	3.1698	1.7838	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.313
C2	C1	H5	110.313	C2	C1	H6	110.313
H4	C1	H5	108.616	H4	C1	H6	108.616
H5	C1	H6	108.616

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.254
2	C	-0.109
3	N	-0.040
4	H	0.134
5	H	0.134
6	H	0.134

	x	y	z	Total
	0.000	0.000	-3.887	3.887
CHELPG
AIM
ESP

<r²>	45.351
(<r²>)^1/2	6.734

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)