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	hartrees
Energy at 0K	-338.283571
Energy at 298.15K
HF Energy	-338.283571
Nuclear repulsion energy	133.918098

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	3130	3130	38.18	67.99	0.18	0.31
2	A₁	1160	1160	103.91	2.98	0.01	0.03
3	A₁	710	710	13.54	1.84	0.36	0.53
4	E	1410	1410	51.86	2.38	0.75	0.86
4	E	1410	1410	51.84	2.37	0.75	0.86
5	E	1177	1177	288.77	2.05	0.75	0.86
5	E	1177	1177	289.12	2.05	0.75	0.86
6	E	513	513	2.25	0.99	0.75	0.86
6	E	513	513	2.24	0.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.337
H2	0.000	0.000	1.426
F3	0.000	1.248	-0.128
F4	1.081	-0.624	-0.128
F5	-1.081	-0.624	-0.128

	C1	H2	F3	F4	F5
C1		1.0900	1.3319	1.3319	1.3319
H2	1.0900		1.9934	1.9934	1.9934
F3	1.3319	1.9934		2.1622	2.1622
F4	1.3319	1.9934	2.1622		2.1622
F5	1.3319	1.9934	2.1622	2.1622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.394	H2	C1	F4	110.394
H2	C1	F5	110.394	F3	C1	F4	108.533
F3	C1	F5	108.533	F4	C1	F5	108.533

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

using model chemistry: wB97X-D/cc-pCVTZ

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	0.448
2	H	0.021
3	F	-0.156
4	F	-0.156
5	F	-0.156

	x	y	z	Total
	0.000	0.000	1.549	1.549
CHELPG
AIM
ESP

<r²>	58.156
(<r²>)^1/2	7.626

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

using model chemistry: wB97X-D/cc-pCVTZ

States and conformations

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