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	hartrees
Energy at 0K	-337.964253
Energy at 298.15K
HF Energy	-337.753186
Nuclear repulsion energy	133.097299

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	3201	3037	51.66	60.26	0.22	0.36
2	A₁	1162	1102	104.32	4.26	0.01	0.01
3	A₁	700	664	13.64	1.69	0.42	0.59
4	E	1451	1377	84.59	4.04	0.75	0.86
4	E	1451	1377	84.58	4.04	0.75	0.86
5	E	1202	1140	239.69	3.22	0.75	0.86
5	E	1202	1140	239.70	3.22	0.75	0.86
6	E	502	477	3.02	1.17	0.75	0.86
6	E	502	477	3.02	1.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
H2	0.000	0.000	1.429
F3	0.000	1.256	-0.129
F4	1.088	-0.628	-0.129
F5	-1.088	-0.628	-0.129

	C1	H2	F3	F4	F5
C1		1.0888	1.3408	1.3408	1.3408
H2	1.0888		2.0010	2.0010	2.0010
F3	1.3408	2.0010		2.1757	2.1757
F4	1.3408	2.0010	2.1757		2.1757
F5	1.3408	2.0010	2.1757	2.1757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.462	H2	C1	F4	110.462
H2	C1	F5	110.462	F3	C1	F4	108.463
F3	C1	F5	108.463	F4	C1	F5	108.463

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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	0.667
2	H	0.138
3	F	-0.268
4	F	-0.268
5	F	-0.268

	x	y	z	Total
	0.000	0.000	1.487	1.487
CHELPG
AIM
ESP

<r²>	58.548
(<r²>)^1/2	7.652

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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