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	hartrees
Energy at 0K	-338.007123
Energy at 298.15K
HF Energy	-338.007123
Nuclear repulsion energy	132.039200

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	3057	3025	53.88	69.67	0.22	0.37
2	A₁	1098	1087	101.75	3.37	0.01	0.01
3	A₁	672	665	11.27	2.22	0.46	0.63
4	E	1356	1342	62.05	4.47	0.75	0.86
4	E	1356	1342	62.05	4.47	0.75	0.86
5	E	1105	1093	285.97	2.51	0.75	0.86
5	E	1105	1093	285.97	2.51	0.75	0.86
6	E	486	481	1.58	1.52	0.75	0.86
6	E	486	481	1.58	1.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
H2	0.000	0.000	1.440
F3	0.000	1.267	-0.129
F4	1.097	-0.633	-0.129
F5	-1.097	-0.633	-0.129

	C1	H2	F3	F4	F5
C1		1.1000	1.3509	1.3509	1.3509
H2	1.1000		2.0169	2.0169	2.0169
F3	1.3509	2.0169		2.1940	2.1940
F4	1.3509	2.0169	2.1940		2.1940
F5	1.3509	2.0169	2.1940	2.1940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.336	H2	C1	F4	110.336
H2	C1	F5	110.336	F3	C1	F4	108.593
F3	C1	F5	108.593	F4	C1	F5	108.593

All results from a given calculation for CHF₃ (Methane, trifluoro-)

using model chemistry: PBEPBE/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	0.337
2	H	0.179
3	F	-0.172
4	F	-0.172
5	F	-0.172

	x	y	z	Total
	0.000	0.000	1.474	1.474
CHELPG
AIM
ESP

<r²>	59.531
(<r²>)^1/2	7.716

All results from a given calculation for CHF3 (Methane, trifluoro-)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CHF₃ (Methane, trifluoro-)