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	hartrees
Energy at 0K	-132.699419
Energy at 298.15K	-132.701988
HF Energy	-132.699419
Nuclear repulsion energy	58.277358

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	2997	2997	6.97	151.84	0.00	0.00
2	A₁	2293	2293	6.84	58.54	0.27	0.43
3	A₁	1395	1395	3.81	11.33	0.62	0.77
4	A₁	914	914	0.99	3.59	0.15	0.26
5	E	3069	3069	5.48	72.33	0.75	0.86
5	E	3069	3069	5.48	72.33	0.75	0.86
6	E	1464	1464	11.23	12.05	0.75	0.86
6	E	1464	1464	11.23	12.05	0.75	0.86
7	E	1048	1048	3.03	0.02	0.75	0.86
7	E	1048	1048	3.03	0.02	0.75	0.86
8	E	374	374	0.11	3.53	0.75	0.86
8	E	374	374	0.11	3.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.279
N3	0.000	0.000	1.441
H4	0.000	1.027	-1.561
H5	0.890	-0.514	-1.561
H6	-0.890	-0.514	-1.561

	C1	C2	N3	H4	H5	H6
C1		1.4586	2.6203	1.0961	1.0961	1.0961
C2	1.4586		1.1618	2.1079	2.1079	2.1079
N3	2.6203	1.1618		3.1732	3.1732	3.1732
H4	1.0961	2.1079	3.1732		1.7794	1.7794
H5	1.0961	2.1079	3.1732	1.7794		1.7794
H6	1.0961	2.1079	3.1732	1.7794	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.397
C2	C1	H5	110.397	C2	C1	H6	110.397
H4	C1	H5	108.530	H4	C1	H6	108.530
H5	C1	H6	108.530

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/6-311G*

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	-0.630
2	C	0.112
3	N	-0.247
4	H	0.255
5	H	0.255
6	H	0.255

	x	y	z	Total
	0.000	0.000	-3.824	3.824
CHELPG
AIM
ESP

<r²>	45.364
(<r²>)^1/2	6.735

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)