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	hartrees
Energy at 0K	-338.311519
Energy at 298.15K
HF Energy	-338.311519
Nuclear repulsion energy	134.152762

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	3148	3148	35.11	67.27	0.19	0.31
2	A₁	1161	1161	102.62	3.54	0.02	0.03
3	A₁	706	706	14.19	1.81	0.36	0.53
4	E	1401	1401	54.41	2.08	0.75	0.86
4	E	1401	1401	54.42	2.08	0.75	0.86
5	E	1182	1182	293.20	2.15	0.75	0.86
5	E	1182	1182	293.21	2.15	0.75	0.86
6	E	509	509	2.46	0.97	0.75	0.86
6	E	509	509	2.46	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.337
H2	0.000	0.000	1.425
F3	0.000	1.246	-0.128
F4	1.079	-0.623	-0.128
F5	-1.079	-0.623	-0.128

	C1	H2	F3	F4	F5
C1		1.0877	1.3298	1.3298	1.3298
H2	1.0877		1.9906	1.9906	1.9906
F3	1.3298	1.9906		2.1580	2.1580
F4	1.3298	1.9906	2.1580		2.1580
F5	1.3298	1.9906	2.1580	2.1580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.457	H2	C1	F4	110.457
H2	C1	F5	110.457	F3	C1	F4	108.468
F3	C1	F5	108.468	F4	C1	F5	108.468

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

using model chemistry: B1B95/Def2TZVPP

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	0.416
2	H	0.087
3	F	-0.168
4	F	-0.168
5	F	-0.168

	x	y	z	Total
	0.000	0.000	1.582	1.582
CHELPG
AIM
ESP

<r²>	58.091
(<r²>)^1/2	7.622

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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