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	hartrees
Energy at 0K	-338.052180
Energy at 298.15K
HF Energy	-338.052180
Nuclear repulsion energy	132.152386

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	3020	3020	41.12	75.71	0.19	0.32
2	A₁	1098	1098	88.71	3.32	0.01	0.03
3	A₁	672	672	10.33	2.24	0.37	0.54
4	E	1332	1332	39.30	3.01	0.75	0.86
4	E	1332	1332	39.30	3.00	0.75	0.86
5	E	1099	1099	275.63	2.04	0.75	0.86
5	E	1098	1098	275.63	2.04	0.75	0.86
6	E	485	485	1.29	1.16	0.75	0.86
6	E	485	485	1.29	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
H2	0.000	0.000	1.441
F3	0.000	1.265	-0.129
F4	1.096	-0.633	-0.129
F5	-1.096	-0.633	-0.129

	C1	H2	F3	F4	F5
C1		1.1002	1.3498	1.3498	1.3498
H2	1.1002		2.0165	2.0165	2.0165
F3	1.3498	2.0165		2.1917	2.1917
F4	1.3498	2.0165	2.1917		2.1917
F5	1.3498	2.0165	2.1917	2.1917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.372	H2	C1	F4	110.372
H2	C1	F5	110.372	F3	C1	F4	108.556
F3	C1	F5	108.556	F4	C1	F5	108.556

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

using model chemistry: PBEPBEultrafine/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	0.333
2	H	0.049
3	F	-0.127
4	F	-0.127
5	F	-0.127

	x	y	z	Total
	0.000	0.000	1.444	1.444
CHELPG
AIM
ESP

<r²>	59.486
(<r²>)^1/2	7.713

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

using model chemistry: PBEPBEultrafine/cc-pCVTZ

States and conformations

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