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	hartrees
Energy at 0K	-130.941407
Energy at 298.15K	-130.943903
HF Energy	-130.941407
Nuclear repulsion energy	57.239554

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	3347	2956	1.99	52.68	0.00	0.00
2	A₁	2454	2167	6.22	17.05	0.24	0.39
3	A₁	1553	1371	1.46	11.56	0.66	0.80
4	A₁	973	859	1.09	3.08	0.25	0.40
5	E	3512	3101	4.06	32.54	0.75	0.86
5	E	3512	3101	4.06	32.54	0.75	0.86
6	E	1647	1454	9.35	16.39	0.75	0.86
6	E	1647	1454	9.35	16.39	0.75	0.86
7	E	1146	1012	4.26	0.16	0.75	0.86
7	E	1146	1012	4.26	0.16	0.75	0.86
8	E	383	338	0.23	1.90	0.75	0.86
8	E	383	338	0.23	1.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.205
C2	0.000	0.000	0.280
N3	0.000	0.000	1.471
H4	0.000	1.034	-1.584
H5	0.896	-0.517	-1.584
H6	-0.896	-0.517	-1.584

	C1	C2	N3	H4	H5	H6
C1		1.4855	2.6764	1.1013	1.1013	1.1013
C2	1.4855		1.1909	2.1319	2.1319	2.1319
N3	2.6764	1.1909		3.2255	3.2255	3.2255
H4	1.1013	2.1319	3.2255		1.7911	1.7911
H5	1.1013	2.1319	3.2255	1.7911		1.7911
H6	1.1013	2.1319	3.2255	1.7911	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.118
C2	C1	H5	110.118	C2	C1	H6	110.118
H4	C1	H5	108.816	H4	C1	H6	108.816
H5	C1	H6	108.816

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HSEh1PBE/STO-3G

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	-0.241
2	C	0.067
3	N	-0.184
4	H	0.119
5	H	0.119
6	H	0.119

	x	y	z	Total
	0.000	0.000	-3.035	3.035
CHELPG
AIM
ESP

<r²>	45.739
(<r²>)^1/2	6.763

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)