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	hartrees
Energy at 0K	-132.607134
Energy at 298.15K	-132.609721
HF Energy	-132.607134
Nuclear repulsion energy	58.389464

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	3073	2955	2.23	196.07	0.00	0.01
2	A₁	2385	2294	12.68	77.31	0.17	0.29
3	A₁	1374	1322	2.60	5.31	0.43	0.60
4	A₁	954	918	1.17	5.72	0.05	0.10
5	E	3167	3045	0.26	57.52	0.75	0.86
5	E	3167	3045	0.26	57.51	0.75	0.86
6	E	1438	1383	11.36	5.16	0.75	0.86
6	E	1438	1383	11.36	5.16	0.75	0.86
7	E	1034	994	2.22	0.12	0.75	0.86
7	E	1034	994	2.22	0.12	0.75	0.86
8	E	377	363	0.41	1.57	0.75	0.86
8	E	377	363	0.41	1.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.277
N3	0.000	0.000	1.437
H4	0.000	1.031	-1.552
H5	0.893	-0.516	-1.552
H6	-0.893	-0.516	-1.552

	C1	C2	N3	H4	H5	H6
C1		1.4550	2.6143	1.0970	1.0970	1.0970
C2	1.4550		1.1593	2.1000	2.1000	2.1000
N3	2.6143	1.1593		3.1616	3.1616	3.1616
H4	1.0970	2.1000	3.1616		1.7859	1.7859
H5	1.0970	2.1000	3.1616	1.7859		1.7859
H6	1.0970	2.1000	3.1616	1.7859	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.959
C2	C1	H5	109.959	C2	C1	H6	109.959
H4	C1	H5	108.979	H4	C1	H6	108.979
H5	C1	H6	108.980

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.441
2	C	-0.078
3	N	-0.323
4	H	-0.013
5	H	-0.013
6	H	-0.013

	x	y	z	Total
	0.000	0.000	-4.061	4.061
CHELPG
AIM
ESP

<r²>	45.332
(<r²>)^1/2	6.733

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)