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	hartrees
Energy at 0K	-131.960840
Energy at 298.15K	-131.963575
HF Energy	-131.960840
Nuclear repulsion energy	59.057281

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	3200	2908	5.57	144.90	0.00	0.00
2	A₁	2603	2365	14.17	46.98	0.25	0.40
3	A₁	1533	1393	0.51	4.18	0.70	0.82
4	A₁	966	877	7.02	4.27	0.17	0.29
5	E	3279	2979	4.42	64.02	0.75	0.86
5	E	3279	2979	4.42	64.02	0.75	0.86
6	E	1593	1448	11.14	9.97	0.75	0.86
6	E	1593	1448	11.14	9.97	0.75	0.86
7	E	1160	1054	1.38	0.00	0.75	0.86
7	E	1160	1054	1.38	0.00	0.75	0.86
8	E	430	390	1.08	4.84	0.75	0.86
8	E	430	390	1.08	4.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.175
C2	0.000	0.000	0.290
N3	0.000	0.000	1.419
H4	0.000	1.019	-1.540
H5	0.882	-0.509	-1.540
H6	-0.882	-0.509	-1.540

	C1	C2	N3	H4	H5	H6
C1		1.4650	2.5940	1.0823	1.0823	1.0823
C2	1.4650		1.1290	2.0946	2.0946	2.0946
N3	2.5940	1.1290		3.1295	3.1295	3.1295
H4	1.0823	2.0946	3.1295		1.7647	1.7647
H5	1.0823	2.0946	3.1295	1.7647		1.7647
H6	1.0823	2.0946	3.1295	1.7647	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.713
C2	C1	H5	109.713	C2	C1	H6	109.713
H4	C1	H5	109.228	H4	C1	H6	109.228
H5	C1	H6	109.228

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HF/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	-0.165
2	C	0.067
3	N	-0.340
4	H	0.146
5	H	0.146
6	H	0.146

	x	y	z	Total
	0.000	0.000	-4.094	4.094
CHELPG
AIM
ESP

<r²>	44.809
(<r²>)^1/2	6.694

All results from a given calculation for CH3CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)