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	hartrees
Energy at 0K	-132.746429
Energy at 298.15K	-132.749035
HF Energy	-132.746429
Nuclear repulsion energy	58.675343

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	3060	2951	2.43	172.48	0.00	0.00
2	A₁	2383	2298	11.01	64.97	0.24	0.38
3	A₁	1406	1356	4.74	7.69	0.60	0.75
4	A₁	941	908	1.20	3.39	0.10	0.19
5	E	3139	3027	0.59	63.27	0.75	0.86
5	E	3139	3027	0.59	63.27	0.75	0.86
6	E	1470	1417	12.85	9.58	0.75	0.86
6	E	1470	1417	12.85	9.58	0.75	0.86
7	E	1056	1019	2.57	0.01	0.75	0.86
7	E	1056	1019	2.57	0.01	0.75	0.86
8	E	384	371	0.18	4.66	0.75	0.86
8	E	384	371	0.18	4.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.173
C2	0.000	0.000	0.279
N3	0.000	0.000	1.430
H4	0.000	1.025	-1.548
H5	0.887	-0.512	-1.548
H6	-0.887	-0.512	-1.548

	C1	C2	N3	H4	H5	H6
C1		1.4511	2.6023	1.0913	1.0913	1.0913
C2	1.4511		1.1512	2.0945	2.0945	2.0945
N3	2.6023	1.1512		3.1492	3.1492	3.1492
H4	1.0913	2.0945	3.1492		1.7746	1.7746
H5	1.0913	2.0945	3.1492	1.7746		1.7746
H6	1.0913	2.0945	3.1492	1.7746	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.134
C2	C1	H5	110.134	C2	C1	H6	110.134
H4	C1	H5	108.801	H4	C1	H6	108.801
H5	C1	H6	108.801

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3PW91/TZVP

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	-0.421
2	C	0.045
3	N	-0.128
4	H	0.168
5	H	0.168
6	H	0.168

	x	y	z	Total
	0.000	0.000	-4.005	4.005
CHELPG
AIM
ESP

<r²>	44.979
(<r²>)^1/2	6.707

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)