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	hartrees
Energy at 0K	-132.632669
Energy at 298.15K	-132.635296
HF Energy	-132.632669
Nuclear repulsion energy	58.677423

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	3075	2951	3.32	144.23	0.00	0.00
2	A₁	2398	2301	10.23	55.84	0.27	0.43
3	A₁	1422	1365	5.93	9.05	0.66	0.80
4	A₁	953	914	1.66	3.43	0.15	0.26
5	E	3155	3027	1.76	66.89	0.75	0.86
5	E	3155	3027	1.76	66.89	0.75	0.86
6	E	1488	1428	13.27	11.33	0.75	0.86
6	E	1488	1428	13.27	11.33	0.75	0.86
7	E	1068	1025	3.83	0.01	0.75	0.86
7	E	1068	1025	3.83	0.01	0.75	0.86
8	E	394	378	0.21	3.73	0.75	0.86
8	E	394	378	0.21	3.73	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	1.430
H4	0.000	1.023	-1.551
H5	0.886	-0.512	-1.551
H6	-0.886	-0.512	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4502	2.6014	1.0916	1.0916	1.0916
C2	1.4502		1.1512	2.0967	2.0967	2.0967
N3	2.6014	1.1512		3.1518	3.1518	3.1518
H4	1.0916	2.0967	3.1518		1.7726	1.7726
H5	1.0916	2.0967	3.1518	1.7726		1.7726
H6	1.0916	2.0967	3.1518	1.7726	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.355
C2	C1	H5	110.355	C2	C1	H6	110.355
H4	C1	H5	108.573	H4	C1	H6	108.573
H5	C1	H6	108.573

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	-0.690
2	C	0.129
3	N	-0.271
4	H	0.277
5	H	0.277
6	H	0.277

	x	y	z	Total
	0.000	0.000	-3.898	3.898
CHELPG
AIM
ESP

<r²>	44.919
(<r²>)^1/2	6.702

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)