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	hartrees
Energy at 0K	-338.083602
Energy at 298.15K
HF Energy	-338.083602
Nuclear repulsion energy	133.809560

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	3132	3132	28.98	72.14	0.16	0.28
2	A₁	1153	1153	95.11	5.87	0.03	0.05
3	A₁	705	705	13.02	1.88	0.21	0.35
4	E	1389	1389	45.32	1.66	0.75	0.86
4	E	1389	1389	45.32	1.68	0.75	0.86
5	E	1167	1167	296.46	1.94	0.75	0.86
5	E	1167	1167	296.44	1.93	0.75	0.86
6	E	509	509	2.09	0.72	0.75	0.86
6	E	509	509	2.09	0.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.338
H2	0.000	0.000	1.429
F3	0.000	1.249	-0.128
F4	1.082	-0.625	-0.128
F5	-1.082	-0.625	-0.128

	C1	H2	F3	F4	F5
C1		1.0909	1.3331	1.3331	1.3331
H2	1.0909		1.9958	1.9958	1.9958
F3	1.3331	1.9958		2.1635	2.1635
F4	1.3331	1.9958	2.1635		2.1635
F5	1.3331	1.9958	2.1635	2.1635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.448	H2	C1	F4	110.448
H2	C1	F5	110.448	F3	C1	F4	108.477
F3	C1	F5	108.477	F4	C1	F5	108.477

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

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	1.260
2	H	0.606
3	F	-0.622
4	F	-0.622
5	F	-0.622

	x	y	z	Total
	0.000	0.000	1.589	1.589
CHELPG
AIM
ESP

<r²>	58.456
(<r²>)^1/2	7.646

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

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