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	hartrees
Energy at 0K	-132.636997
Energy at 298.15K	-132.639624
HF Energy	-132.636997
Nuclear repulsion energy	58.685531

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	3069	2947	2.30	154.69	0.00	0.00
2	A₁	2398	2303	10.83	56.10	0.27	0.43
3	A₁	1405	1349	4.91	7.90	0.65	0.79
4	A₁	953	915	1.32	3.52	0.14	0.25
5	E	3150	3026	0.74	65.91	0.75	0.86
5	E	3150	3026	0.74	65.92	0.75	0.86
6	E	1469	1411	12.82	10.38	0.75	0.86
6	E	1469	1411	12.82	10.38	0.75	0.86
7	E	1056	1014	3.55	0.00	0.75	0.86
7	E	1056	1014	3.55	0.00	0.75	0.86
8	E	394	378	0.19	3.62	0.75	0.86
8	E	394	378	0.19	3.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.172
C2	0.000	0.000	0.278
N3	0.000	0.000	1.429
H4	0.000	1.025	-1.548
H5	0.887	-0.512	-1.548
H6	-0.887	-0.512	-1.548

	C1	C2	N3	H4	H5	H6
C1		1.4500	2.6011	1.0918	1.0918	1.0918
C2	1.4500		1.1512	2.0944	2.0944	2.0944
N3	2.6011	1.1512		3.1491	3.1491	3.1491
H4	1.0918	2.0944	3.1491		1.7750	1.7750
H5	1.0918	2.0944	3.1491	1.7750		1.7750
H6	1.0918	2.0944	3.1491	1.7750	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.178
C2	C1	H5	110.178	C2	C1	H6	110.178
H4	C1	H5	108.756	H4	C1	H6	108.756
H5	C1	H6	108.756

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HSEh1PBE/6-311G**

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	-0.290
2	C	0.039
3	N	-0.269
4	H	0.173
5	H	0.173
6	H	0.173

	x	y	z	Total
	0.000	0.000	-3.918	3.918
CHELPG
AIM
ESP

<r²>	44.872
(<r²>)^1/2	6.699

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)