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	hartrees
Energy at 0K	-336.338470
Energy at 298.15K
HF Energy	-336.338470
Nuclear repulsion energy	128.907278

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	3022	3002	79.11	67.45	0.26	0.41
2	A₁	1055	1048	82.27	5.39	0.00	0.00
3	A₁	623	619	12.14	2.51	0.50	0.67
4	E	1382	1373	65.21	7.75	0.75	0.86
4	E	1382	1373	65.21	7.75	0.75	0.86
5	E	1115	1108	175.24	4.25	0.75	0.86
5	E	1115	1108	175.24	4.25	0.75	0.86
6	E	451	448	3.41	1.79	0.75	0.86
6	E	451	448	3.41	1.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.351
H2	0.000	0.000	1.450
F3	0.000	1.299	-0.132
F4	1.125	-0.649	-0.132
F5	-1.125	-0.649	-0.132

	C1	H2	F3	F4	F5
C1		1.0983	1.3856	1.3856	1.3856
H2	1.0983		2.0463	2.0463	2.0463
F3	1.3856	2.0463		2.2494	2.2494
F4	1.3856	2.0463	2.2494		2.2494
F5	1.3856	2.0463	2.2494	2.2494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.405	H2	C1	F4	110.405
H2	C1	F5	110.405	F3	C1	F4	108.521
F3	C1	F5	108.521	F4	C1	F5	108.521

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

using model chemistry: BLYP/3-21G*

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	0.560
2	H	0.182
3	F	-0.247
4	F	-0.247
5	F	-0.247

	x	y	z	Total
	0.000	0.000	1.480	1.480
CHELPG
AIM
ESP

<r²>	61.609
(<r²>)^1/2	7.849

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

using model chemistry: BLYP/3-21G*

States and conformations

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