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	hartrees
Energy at 0K	-338.240706
Energy at 298.15K
HF Energy	-338.240706
Nuclear repulsion energy	128.413710

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	3211	3086	26.13	64.28	0.21	0.35
2	A₁	1032	992	92.08	6.69	0.00	0.00
3	A₁	620	596	18.91	3.34	0.43	0.60
4	E	1342	1290	32.97	4.53	0.75	0.86
4	E	1342	1290	32.97	4.53	0.75	0.86
5	E	1062	1021	275.27	3.68	0.75	0.86
5	E	1062	1021	275.28	3.68	0.75	0.86
6	E	444	427	4.86	2.10	0.75	0.86
6	E	444	427	4.86	2.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
H2	0.000	0.000	1.452
F3	0.000	1.302	-0.134
F4	1.128	-0.651	-0.134
F5	-1.128	-0.651	-0.134

	C1	H2	F3	F4	F5
C1		1.0915	1.3931	1.3931	1.3931
H2	1.0915		2.0523	2.0523	2.0523
F3	1.3931	2.0523		2.2557	2.2557
F4	1.3931	2.0523	2.2557		2.2557
F5	1.3931	2.0523	2.2557	2.2557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.794	H2	C1	F4	110.795
H2	C1	F5	110.795	F3	C1	F4	108.116
F3	C1	F5	108.116	F4	C1	F5	108.116

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

using model chemistry: B3LYP/SDD

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	0.382
2	H	0.212
3	F	-0.198
4	F	-0.198
5	F	-0.198

	x	y	z	Total
	0.000	0.000	2.256	2.256
CHELPG
AIM
ESP

<r²>	62.702
(<r²>)^1/2	7.918

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

using model chemistry: B3LYP/SDD

States and conformations

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