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	hartrees
Energy at 0K	-338.252461
Energy at 298.15K
HF Energy	-338.252461
Nuclear repulsion energy	133.383400

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	3128	3016	38.12	68.28	0.19	0.33
2	A₁	1144	1103	110.93	3.74	0.01	0.03
3	A₁	702	677	14.10	2.13	0.38	0.55
4	E	1402	1352	55.43	3.56	0.75	0.86
4	E	1402	1352	55.43	3.56	0.75	0.86
5	E	1154	1112	318.69	2.23	0.75	0.86
5	E	1154	1112	318.69	2.23	0.75	0.86
6	E	509	490	2.37	1.34	0.75	0.86
6	E	509	490	2.37	1.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.337
H2	0.000	0.000	1.429
F3	0.000	1.254	-0.128
F4	1.086	-0.627	-0.128
F5	-1.086	-0.627	-0.128

	C1	H2	F3	F4	F5
C1		1.0918	1.3371	1.3371	1.3371
H2	1.0918		1.9986	1.9986	1.9986
F3	1.3371	1.9986		2.1716	2.1716
F4	1.3371	1.9986	2.1716		2.1716
F5	1.3371	1.9986	2.1716	2.1716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.336	H2	C1	F4	110.336
H2	C1	F5	110.336	F3	C1	F4	108.593
F3	C1	F5	108.593	F4	C1	F5	108.593

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

using model chemistry: B3PW91/TZVP

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	0.404
2	H	0.087
3	F	-0.164
4	F	-0.164
5	F	-0.164

	x	y	z	Total
	0.000	0.000	1.668	1.668
CHELPG
AIM
ESP

<r²>	58.795
(<r²>)^1/2	7.668

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

using model chemistry: B3PW91/TZVP

States and conformations

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