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	hartrees
Energy at 0K	-336.935749
Energy at 298.15K
HF Energy	-336.935749
Nuclear repulsion energy	136.169341

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	3314	3011	40.69	60.78	0.17	0.29
2	A₁	1257	1142	132.69	3.39	0.02	0.04
3	A₁	772	701	18.37	1.46	0.28	0.43
4	E	1549	1407	70.74	1.36	0.75	0.86
4	E	1549	1407	70.74	1.36	0.75	0.86
5	E	1301	1181	308.23	2.32	0.75	0.86
5	E	1301	1181	308.23	2.32	0.75	0.86
6	E	560	509	3.86	0.64	0.75	0.86
6	E	560	509	3.86	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.332
H2	0.000	0.000	1.408
F3	0.000	1.227	-0.126
F4	1.063	-0.614	-0.126
F5	-1.063	-0.614	-0.126

	C1	H2	F3	F4	F5
C1		1.0764	1.3098	1.3098	1.3098
H2	1.0764		1.9644	1.9644	1.9644
F3	1.3098	1.9644		2.1257	2.1257
F4	1.3098	1.9644	2.1257		2.1257
F5	1.3098	1.9644	2.1257	2.1257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.445	H2	C1	F4	110.445
H2	C1	F5	110.445	F3	C1	F4	108.480
F3	C1	F5	108.480	F4	C1	F5	108.480

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

using model chemistry: HF/cc-pVQZ

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	0.796
2	H	0.007
3	F	-0.268
4	F	-0.268
5	F	-0.268

	x	y	z	Total
	0.000	0.000	1.729	1.729
CHELPG
AIM
ESP

<r²>	56.749
(<r²>)^1/2	7.533

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

using model chemistry: HF/cc-pVQZ

States and conformations

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