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	hartrees
Energy at 0K	-131.940627
Energy at 298.15K	-131.943345
HF Energy	-131.940627
Nuclear repulsion energy	57.956909

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	3006	3006	3.00	121.82	0.00	0.00
2	A₁	2275	2275	2.05	37.81	0.31	0.47
3	A₁	1446	1446	12.63	18.90	0.61	0.76
4	A₁	903	903	0.94	3.03	0.19	0.31
5	E	3074	3074	2.97	66.91	0.75	0.86
5	E	3074	3074	2.97	66.92	0.75	0.86
6	E	1515	1515	13.64	21.67	0.75	0.86
6	E	1515	1515	13.64	21.67	0.75	0.86
7	E	1096	1096	4.97	0.00	0.75	0.86
7	E	1096	1096	4.97	0.00	0.75	0.86
8	E	446	446	0.27	3.50	0.75	0.86
8	E	446	446	0.27	3.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.185
C2	0.000	0.000	0.276
N3	0.000	0.000	1.450
H4	0.000	1.032	-1.566
H5	0.894	-0.516	-1.566
H6	-0.894	-0.516	-1.566

	C1	C2	N3	H4	H5	H6
C1		1.4608	2.6345	1.1002	1.1002	1.1002
C2	1.4608		1.1737	2.1117	2.1117	2.1117
N3	2.6345	1.1737		3.1877	3.1877	3.1877
H4	1.1002	2.1117	3.1877		1.7872	1.7872
H5	1.1002	2.1117	3.1877	1.7872		1.7872
H6	1.1002	2.1117	3.1877	1.7872	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.297
C2	C1	H5	110.297	C2	C1	H6	110.297
H4	C1	H5	108.633	H4	C1	H6	108.633
H5	C1	H6	108.633

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/3-21G*

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	-0.638
2	C	0.345
3	N	-0.490
4	H	0.261
5	H	0.261
6	H	0.261

	x	y	z	Total
	0.000	0.000	-3.603	3.603
CHELPG
AIM
ESP

<r²>	45.567
(<r²>)^1/2	6.750

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)