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	hartrees
Energy at 0K	-132.714729
Energy at 298.15K	-132.717284
HF Energy	-132.714729
Nuclear repulsion energy	58.403953

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	2993	2954	4.67	190.81	0.01	0.01
2	A₁	2287	2257	8.83	80.89	0.17	0.29
3	A₁	1379	1361	1.76	7.38	0.39	0.56
4	A₁	911	900	0.53	5.27	0.05	0.09
5	E	3064	3024	1.98	61.87	0.75	0.86
5	E	3064	3024	1.98	61.89	0.75	0.86
6	E	1445	1426	10.18	5.48	0.75	0.86
6	E	1445	1426	10.18	5.48	0.75	0.86
7	E	1034	1020	1.56	0.10	0.75	0.86
7	E	1034	1020	1.56	0.10	0.75	0.86
8	E	368	363	0.28	1.61	0.75	0.86
8	E	368	363	0.28	1.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.279
N3	0.000	0.000	1.437
H4	0.000	1.027	-1.556
H5	0.889	-0.513	-1.556
H6	-0.889	-0.513	-1.556

	C1	C2	N3	H4	H5	H6
C1		1.4566	2.6152	1.0938	1.0938	1.0938
C2	1.4566		1.1586	2.1020	2.1020	2.1020
N3	2.6152	1.1586		3.1641	3.1641	3.1641
H4	1.0938	2.1020	3.1641		1.7780	1.7780
H5	1.0938	2.1020	3.1641	1.7780		1.7780
H6	1.0938	2.1020	3.1641	1.7780	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.204
C2	C1	H5	110.204	C2	C1	H6	110.204
H4	C1	H5	108.729	H4	C1	H6	108.729
H5	C1	H6	108.729

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.173
2	C	0.659
3	N	-0.927
4	H	0.147
5	H	0.147
6	H	0.147

	x	y	z	Total
	0.000	0.000	-4.007	4.007
CHELPG
AIM
ESP

<r²>	45.363
(<r²>)^1/2	6.735

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)