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	hartrees
Energy at 0K	-132.618260
Energy at 298.15K	-132.620847
HF Energy	-132.618260
Nuclear repulsion energy	58.397295

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	3072	2956	2.42	197.49	0.00	0.01
2	A₁	2384	2294	12.75	77.95	0.17	0.29
3	A₁	1375	1323	2.52	5.46	0.43	0.60
4	A₁	953	917	1.17	5.70	0.05	0.10
5	E	3164	3045	0.36	58.16	0.75	0.86
5	E	3164	3045	0.36	58.16	0.75	0.86
6	E	1438	1384	11.21	5.23	0.75	0.86
6	E	1438	1384	11.21	5.23	0.75	0.86
7	E	1034	995	2.17	0.12	0.75	0.86
7	E	1034	995	2.17	0.12	0.75	0.86
8	E	378	363	0.42	1.56	0.75	0.86
8	E	378	363	0.42	1.56	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	1.437
H4	0.000	1.031	-1.552
H5	0.893	-0.515	-1.552
H6	-0.893	-0.515	-1.552

	C1	C2	N3	H4	H5	H6
C1		1.4548	2.6138	1.0969	1.0969	1.0969
C2	1.4548		1.1590	2.1001	2.1001	2.1001
N3	2.6138	1.1590		3.1615	3.1615	3.1615
H4	1.0969	2.1001	3.1615		1.7855	1.7855
H5	1.0969	2.1001	3.1615	1.7855		1.7855
H6	1.0969	2.1001	3.1615	1.7855	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.980
C2	C1	H5	109.980	C2	C1	H6	109.980
H4	C1	H5	108.957	H4	C1	H6	108.957
H5	C1	H6	108.957

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HSEh1PBE/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	0.479
2	C	-0.103
3	N	-0.300
4	H	-0.025
5	H	-0.025
6	H	-0.025

	x	y	z	Total
	0.000	0.000	-4.058	4.058
CHELPG
AIM
ESP

<r²>	45.328
(<r²>)^1/2	6.733

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)