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	hartrees
Energy at 0K	-333.014044
Energy at 298.15K
HF Energy	-332.974364
Nuclear repulsion energy	127.712194

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	3176	3176	36.17	38.38	0.35	0.52
2	A₁	1118	1118	35.42	3.64	0.00	0.00
3	A₁	635	635	14.90	1.50	0.56	0.71
4	E	1471	1471	73.17	4.61	0.75	0.86
4	E	1471	1471	73.17	4.61	0.75	0.86
5	E	1228	1228	44.34	5.29	0.75	0.86
5	E	1228	1228	44.34	5.29	0.75	0.86
6	E	446	446	3.24	1.42	0.75	0.86
6	E	446	446	3.24	1.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.349
H2	0.000	0.000	1.488
F3	0.000	1.310	-0.133
F4	1.135	-0.655	-0.133
F5	-1.135	-0.655	-0.133

	C1	H2	F3	F4	F5
C1		1.1389	1.3960	1.3960	1.3960
H2	1.1389		2.0840	2.0840	2.0840
F3	1.3960	2.0840		2.2695	2.2695
F4	1.3960	2.0840	2.2695		2.2695
F5	1.3960	2.0840	2.2695	2.2695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.183	H2	C1	F4	110.183
H2	C1	F5	110.183	F3	C1	F4	108.750
F3	C1	F5	108.750	F4	C1	F5	108.750

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	0.262
2	H	0.062
3	F	-0.108
4	F	-0.108
5	F	-0.108

	x	y	z	Total
	0.000	0.000	0.878	0.878
CHELPG
AIM
ESP

<r²>	61.159
(<r²>)^1/2	7.820

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

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