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	hartrees
Energy at 0K	-132.735646
Energy at 298.15K	-132.738270
HF Energy	-132.735646
Nuclear repulsion energy	58.640985

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	3075	4.01	138.40	0.00	0.00
2	A₁	2407	2407	9.31	51.99	0.27	0.43
3	A₁	1432	1432	5.27	7.85	0.68	0.81
4	A₁	941	941	2.39	3.47	0.15	0.27
5	E	3157	3157	2.20	65.09	0.75	0.86
5	E	3157	3157	2.22	65.09	0.75	0.86
6	E	1498	1498	13.34	11.50	0.75	0.86
6	E	1498	1498	13.34	11.51	0.75	0.86
7	E	1078	1078	3.38	0.01	0.75	0.86
7	E	1078	1078	3.38	0.01	0.75	0.86
8	E	392	392	0.27	3.96	0.75	0.86
8	E	392	392	0.27	3.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.175
C2	0.000	0.000	0.281
N3	0.000	0.000	1.431
H4	0.000	1.024	-1.551
H5	0.887	-0.512	-1.551
H6	-0.887	-0.512	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4565	2.6056	1.0909	1.0909	1.0909
C2	1.4565		1.1491	2.0990	2.0990	2.0990
N3	2.6056	1.1491		3.1522	3.1522	3.1522
H4	1.0909	2.0990	3.1522		1.7739	1.7739
H5	1.0909	2.0990	3.1522	1.7739		1.7739
H6	1.0909	2.0990	3.1522	1.7739	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.140
C2	C1	H5	110.140	C2	C1	H6	110.140
H4	C1	H5	108.794	H4	C1	H6	108.794
H5	C1	H6	108.794

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: wB97X-D/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	-0.674
2	C	0.106
3	N	-0.248
4	H	0.272
5	H	0.272
6	H	0.272

	x	y	z	Total
	0.000	0.000	-3.924	3.924
CHELPG
AIM
ESP

<r²>	44.991
(<r²>)^1/2	6.708

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)