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	hartrees
Energy at 0K	-338.378789
Energy at 298.15K
HF Energy	-338.378789
Nuclear repulsion energy	133.198388

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	3114	3114	37.53	69.60	0.18	0.31
2	A₁	1136	1136	99.83	3.10	0.01	0.02
3	A₁	696	696	12.65	1.96	0.37	0.54
4	E	1394	1394	43.28	2.63	0.75	0.86
4	E	1394	1394	43.28	2.63	0.75	0.86
5	E	1144	1144	285.50	2.04	0.75	0.86
5	E	1144	1144	285.51	2.04	0.75	0.86
6	E	503	503	1.96	1.04	0.75	0.86
6	E	503	503	1.96	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.339
H2	0.000	0.000	1.428
F3	0.000	1.255	-0.128
F4	1.087	-0.628	-0.128
F5	-1.087	-0.628	-0.128

	C1	H2	F3	F4	F5
C1		1.0891	1.3395	1.3395	1.3395
H2	1.0891		1.9993	1.9993	1.9993
F3	1.3395	1.9993		2.1745	2.1745
F4	1.3395	1.9993	2.1745		2.1745
F5	1.3395	1.9993	2.1745	2.1745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.401	H2	C1	F4	110.401
H2	C1	F5	110.401	F3	C1	F4	108.526
F3	C1	F5	108.526	F4	C1	F5	108.526

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

using model chemistry: B3LYPultrafine/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	0.465
2	H	0.027
3	F	-0.164
4	F	-0.164
5	F	-0.164

	x	y	z	Total
	0.000	0.000	1.558	1.558
CHELPG
AIM
ESP

<r²>	58.777
(<r²>)^1/2	7.667

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

using model chemistry: B3LYPultrafine/cc-pCVTZ

States and conformations

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