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	hartrees
Energy at 0K	-338.050902
Energy at 298.15K
HF Energy	-337.804973
Nuclear repulsion energy	132.356672

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	3192	3071	22.05	70.44	0.17	0.29
2	A₁	1117	1075	93.06	6.51	0.02	0.04
3	A₁	677	652	12.65	2.19	0.23	0.37
4	E	1369	1317	36.83	1.75	0.75	0.86
4	E	1369	1317	36.83	1.75	0.75	0.86
5	E	1132	1089	301.54	2.41	0.75	0.86
5	E	1132	1089	301.51	2.41	0.75	0.86
6	E	490	471	2.11	0.89	0.75	0.86
6	E	490	471	2.11	0.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.344
H2	0.000	0.000	1.439
F3	0.000	1.263	-0.130
F4	1.093	-0.631	-0.130
F5	-1.093	-0.631	-0.130

	C1	H2	F3	F4	F5
C1		1.0943	1.3488	1.3488	1.3488
H2	1.0943		2.0136	2.0136	2.0136
F3	1.3488	2.0136		2.1869	2.1869
F4	1.3488	2.0136	2.1869		2.1869
F5	1.3488	2.0136	2.1869	2.1869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.588	H2	C1	F4	110.588
H2	C1	F5	110.588	F3	C1	F4	108.331
F3	C1	F5	108.331	F4	C1	F5	108.331

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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	1.486
2	H	-0.326
3	F	-0.387
4	F	-0.387
5	F	-0.387

	x	y	z	Total
	0.000	0.000	1.695	1.695
CHELPG
AIM
ESP

<r²>	59.644
(<r²>)^1/2	7.723

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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