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	hartrees
Energy at 0K	-338.208374
Energy at 298.15K
HF Energy	-338.208374
Nuclear repulsion energy	131.106094

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	3005	3009	55.32	77.89	0.22	0.36
2	A₁	1076	1078	98.00	3.51	0.01	0.01
3	A₁	655	656	10.48	2.21	0.47	0.64
4	E	1328	1330	63.57	4.73	0.75	0.86
4	E	1328	1330	63.56	4.73	0.75	0.86
5	E	1090	1092	257.37	3.06	0.75	0.86
5	E	1090	1092	257.38	3.06	0.75	0.86
6	E	476	477	1.33	1.46	0.75	0.86
6	E	476	477	1.33	1.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.344
H2	0.000	0.000	1.455
F3	0.000	1.275	-0.130
F4	1.104	-0.638	-0.130
F5	-1.104	-0.638	-0.130

	C1	H2	F3	F4	F5
C1		1.1104	1.3607	1.3607	1.3607
H2	1.1104		2.0343	2.0343	2.0343
F3	1.3607	2.0343		2.2087	2.2087
F4	1.3607	2.0343	2.2087		2.2087
F5	1.3607	2.0343	2.2087	2.2087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.417	H2	C1	F4	110.417
H2	C1	F5	110.417	F3	C1	F4	108.509
F3	C1	F5	108.509	F4	C1	F5	108.509

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

using model chemistry: BLYP/cc-pVDZ

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	0.432
2	H	0.009
3	F	-0.147
4	F	-0.147
5	F	-0.147

	x	y	z	Total
	0.000	0.000	1.394	1.394
CHELPG
AIM
ESP

<r²>	60.005
(<r²>)^1/2	7.746

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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