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	hartrees
Energy at 0K	-132.651765
Energy at 298.15K	-132.654368
HF Energy	-132.651765
Nuclear repulsion energy	58.771354

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	3067	3067	1.87	194.38	0.00	0.01
2	A₁	2388	2388	12.68	80.67	0.15	0.25
3	A₁	1401	1401	2.90	5.65	0.40	0.57
4	A₁	947	947	0.97	5.41	0.04	0.08
5	E	3146	3146	0.19	55.98	0.75	0.86
5	E	3146	3146	0.19	56.08	0.75	0.86
6	E	1466	1466	11.49	5.13	0.75	0.86
6	E	1466	1466	11.49	5.08	0.75	0.86
7	E	1054	1054	2.37	0.11	0.75	0.86
7	E	1054	1054	2.37	0.11	0.75	0.86
8	E	386	386	0.53	1.30	0.75	0.86
8	E	386	386	0.53	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.171
C2	0.000	0.000	0.279
N3	0.000	0.000	1.427
H4	0.000	1.024	-1.545
H5	0.886	-0.512	-1.545
H6	-0.886	-0.512	-1.545

	C1	C2	N3	H4	H5	H6
C1		1.4496	2.5982	1.0898	1.0898	1.0898
C2	1.4496		1.1486	2.0914	2.0914	2.0914
N3	2.5982	1.1486		3.1437	3.1437	3.1437
H4	1.0898	2.0914	3.1437		1.7728	1.7728
H5	1.0898	2.0914	3.1437	1.7728		1.7728
H6	1.0898	2.0914	3.1437	1.7728	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.082
C2	C1	H5	110.082	C2	C1	H6	110.082
H4	C1	H5	108.853	H4	C1	H6	108.853
H5	C1	H6	108.853

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HSEh1PBE/daug-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	-0.066
2	C	-0.170
3	N	-0.781
4	H	0.339
5	H	0.339
6	H	0.339

	x	y	z	Total
	0.000	0.000	-4.048	4.048
CHELPG
AIM
ESP

<r²>	44.903
(<r²>)^1/2	6.701

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)