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	hartrees
Energy at 0K	-131.927534
Energy at 298.15K	-131.930253
HF Energy	-131.927534
Nuclear repulsion energy	58.888043

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	3237	2908	4.87	128.99	0.00	0.00
2	A₁	2623	2357	13.08	42.35	0.28	0.44
3	A₁	1563	1405	0.64	8.07	0.66	0.80
4	A₁	973	875	8.21	4.42	0.22	0.36
5	E	3317	2981	3.94	69.51	0.75	0.86
5	E	3317	2981	3.94	69.51	0.75	0.86
6	E	1617	1453	9.24	16.46	0.75	0.86
6	E	1617	1453	9.24	16.46	0.75	0.86
7	E	1174	1055	1.54	0.05	0.75	0.86
7	E	1174	1055	1.54	0.05	0.75	0.86
8	E	425	382	1.63	5.44	0.75	0.86
8	E	425	382	1.63	5.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.289
N3	0.000	0.000	1.424
H4	0.000	1.018	-1.545
H5	0.882	-0.509	-1.545
H6	-0.882	-0.509	-1.545

	C1	C2	N3	H4	H5	H6
C1		1.4677	2.6025	1.0821	1.0821	1.0821
C2	1.4677		1.1347	2.0983	2.0983	2.0983
N3	2.6025	1.1347		3.1392	3.1392	3.1392
H4	1.0821	2.0983	3.1392		1.7631	1.7631
H5	1.0821	2.0983	3.1392	1.7631		1.7632
H6	1.0821	2.0983	3.1392	1.7631	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.833
C2	C1	H5	109.833	C2	C1	H6	109.833
H4	C1	H5	109.108	H4	C1	H6	109.108
H5	C1	H6	109.108

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HF/6-31G*

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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	y	z	Total
	0.000	-4.042	4.042
CHELPG	0.002	-4.024	4.024
AIM	0.000	2.824	2.824
ESP	-0.003	-4.065	4.065

Number	Element	Mulliken
1	C	-0.531
2	C	0.301
3	N	-0.454
4	H	0.228
5	H	0.228
6	H	0.228

<r²>	44.948
(<r²>)^1/2	6.704

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)