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	hartrees
Energy at 0K	-337.901022
Energy at 298.15K
HF Energy	-337.901022
Nuclear repulsion energy	131.955682

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	3028	2987	57.73	67.74	0.23	0.37
2	A₁	1115	1099	91.32	4.34	0.01	0.01
3	A₁	672	663	10.35	1.95	0.44	0.61
4	E	1367	1348	75.36	4.51	0.75	0.86
4	E	1367	1348	75.36	4.51	0.75	0.86
5	E	1140	1124	228.98	3.31	0.75	0.86
5	E	1140	1124	228.98	3.31	0.75	0.86
6	E	479	473	1.81	1.27	0.75	0.86
6	E	479	473	1.81	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
H2	0.000	0.000	1.445
F3	0.000	1.267	-0.129
F4	1.097	-0.634	-0.129
F5	-1.097	-0.634	-0.129

	C1	H2	F3	F4	F5
C1		1.1047	1.3516	1.3516	1.3516
H2	1.1047		2.0212	2.0212	2.0212
F3	1.3516	2.0212		2.1949	2.1949
F4	1.3516	2.0212	2.1949		2.1949
F5	1.3516	2.0212	2.1949	2.1949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.346	H2	C1	F4	110.346
H2	C1	F5	110.346	F3	C1	F4	108.582
F3	C1	F5	108.582	F4	C1	F5	108.582

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

using model chemistry: PBEPBE/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	0.587
2	H	0.096
3	F	-0.228
4	F	-0.228
5	F	-0.228

	x	y	z	Total
	0.000	0.000	1.304	1.304
CHELPG
AIM
ESP

<r²>	59.253
(<r²>)^1/2	7.698

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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