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	hartrees
Energy at 0K	-337.933035
Energy at 298.15K
HF Energy	-337.933035
Nuclear repulsion energy	131.421369

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	3073	3038	29.11	78.67	0.21	0.35
2	A₁	1088	1076	89.76	6.20	0.02	0.05
3	A₁	658	651	10.94	2.13	0.34	0.51
4	E	1323	1308	47.63	3.56	0.75	0.86
4	E	1323	1308	47.62	3.56	0.75	0.86
5	E	1090	1078	319.19	2.33	0.75	0.86
5	E	1090	1078	319.18	2.33	0.75	0.86
6	E	473	468	1.72	1.28	0.75	0.86
6	E	473	468	1.72	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.345
H2	0.000	0.000	1.447
F3	0.000	1.272	-0.130
F4	1.102	-0.636	-0.130
F5	-1.102	-0.636	-0.130

	C1	H2	F3	F4	F5
C1		1.1015	1.3580	1.3580	1.3580
H2	1.1015		2.0259	2.0259	2.0259
F3	1.3580	2.0259		2.2034	2.2034
F4	1.3580	2.0259	2.2034		2.2034
F5	1.3580	2.0259	2.2034	2.2034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.487	H2	C1	F4	110.487
H2	C1	F5	110.487	F3	C1	F4	108.437
F3	C1	F5	108.437	F4	C1	F5	108.437

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	0.627
2	H	0.152
3	F	-0.260
4	F	-0.260
5	F	-0.260

	x	y	z	Total
	0.000	0.000	1.658	1.658
CHELPG
AIM
ESP

<r²>	60.346
(<r²>)^1/2	7.768

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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