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	hartrees
Energy at 0K	-132.765432
Energy at 298.15K	-132.768037
HF Energy	-132.765432
Nuclear repulsion energy	58.794095

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	3073	3073	1.97	191.22	0.00	0.01
2	A₁	2391	2391	12.44	79.20	0.15	0.26
3	A₁	1407	1407	2.62	5.42	0.39	0.56
4	A₁	946	946	1.06	5.50	0.04	0.08
5	E	3152	3152	0.25	55.16	0.75	0.86
5	E	3152	3152	0.25	54.84	0.75	0.86
6	E	1472	1472	11.32	5.26	0.75	0.86
6	E	1472	1472	11.32	5.21	0.75	0.86
7	E	1058	1058	2.27	0.10	0.75	0.86
7	E	1058	1058	2.27	0.10	0.75	0.86
8	E	386	386	0.55	1.29	0.75	0.86
8	E	386	386	0.55	1.33	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	1.427
H4	0.000	1.023	-1.545
H5	0.886	-0.511	-1.545
H6	-0.886	-0.511	-1.545

	C1	C2	N3	H4	H5	H6
C1		1.4501	2.5979	1.0887	1.0887	1.0887
C2	1.4501		1.1478	2.0907	2.0907	2.0907
N3	2.5979	1.1478		3.1423	3.1423	3.1423
H4	1.0887	2.0907	3.1423		1.7713	1.7713
H5	1.0887	2.0907	3.1423	1.7713		1.7713
H6	1.0887	2.0907	3.1423	1.7713	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.058
C2	C1	H5	110.058	C2	C1	H6	110.058
H4	C1	H5	108.878	H4	C1	H6	108.878
H5	C1	H6	108.878

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: mPW1PW91/daug-cc-pVTZ

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	-0.115
2	C	0.088
3	N	-0.964
4	H	0.330
5	H	0.330
6	H	0.330

	x	y	z	Total
	0.000	0.000	-4.046	4.046
CHELPG
AIM
ESP

<r²>	44.854
(<r²>)^1/2	6.697

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)