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	hartrees
Energy at 0K	-132.806097
Energy at 298.15K	-132.808690
HF Energy	-132.806097
Nuclear repulsion energy	58.551942

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	3043	3043	3.38	183.65	0.00	0.01
2	A₁	2337	2337	9.05	74.93	0.16	0.28
3	A₁	1413	1413	1.30	6.20	0.40	0.57
4	A₁	925	925	1.10	5.30	0.05	0.10
5	E	3116	3116	1.58	59.18	0.75	0.86
5	E	3116	3116	1.57	59.17	0.75	0.86
6	E	1484	1484	10.20	5.45	0.75	0.86
6	E	1484	1484	10.20	5.44	0.75	0.86
7	E	1059	1059	1.13	0.09	0.75	0.86
7	E	1059	1059	1.13	0.09	0.75	0.86
8	E	379	379	0.34	1.70	0.75	0.86
8	E	379	379	0.34	1.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.280
N3	0.000	0.000	1.433
H4	0.000	1.025	-1.550
H5	0.887	-0.512	-1.550
H6	-0.887	-0.512	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4564	2.6102	1.0906	1.0906	1.0906
C2	1.4564		1.1538	2.0972	2.0972	2.0972
N3	2.6102	1.1538		3.1546	3.1546	3.1546
H4	1.0906	2.0972	3.1546		1.7747	1.7747
H5	1.0906	2.0972	3.1546	1.7747		1.7747
H6	1.0906	2.0972	3.1546	1.7747	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.023
C2	C1	H5	110.023	C2	C1	H6	110.023
H4	C1	H5	108.913	H4	C1	H6	108.913
H5	C1	H6	108.913

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: TPSSh/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	-0.070
2	C	0.739
3	N	-1.033
4	H	0.122
5	H	0.122
6	H	0.122

	x	y	z	Total
	0.000	0.000	-4.020	4.020
CHELPG
AIM
ESP

<r²>	45.166
(<r²>)^1/2	6.721

All results from a given calculation for CH3CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)