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	hartrees
Energy at 0K	-336.099631
Energy at 298.15K
HF Energy	-336.099631
Nuclear repulsion energy	131.107622

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	3171	3055	63.50	60.00	0.24	0.39
2	A₁	1130	1088	100.88	4.91	0.00	0.00
3	A₁	663	638	18.86	1.98	0.52	0.69
4	E	1450	1397	85.63	5.97	0.75	0.86
4	E	1450	1397	85.63	5.97	0.75	0.86
5	E	1213	1169	175.21	4.70	0.75	0.86
5	E	1213	1169	175.21	4.70	0.75	0.86
6	E	479	462	5.84	1.60	0.75	0.86
6	E	479	462	5.83	1.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.347
H2	0.000	0.000	1.434
F3	0.000	1.276	-0.130
F4	1.105	-0.638	-0.130
F5	-1.105	-0.638	-0.130

	C1	H2	F3	F4	F5
C1		1.0872	1.3623	1.3623	1.3623
H2	1.0872		2.0187	2.0187	2.0187
F3	1.3623	2.0187		2.2101	2.2101
F4	1.3623	2.0187	2.2101		2.2101
F5	1.3623	2.0187	2.2101	2.2101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.500	H2	C1	F4	110.500
H2	C1	F5	110.500	F3	C1	F4	108.423
F3	C1	F5	108.423	F4	C1	F5	108.423

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

using model chemistry: HSEh1PBE/3-21G

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	0.657
2	H	0.218
3	F	-0.292
4	F	-0.292
5	F	-0.292

	x	y	z	Total
	0.000	0.000	1.693	1.693
CHELPG
AIM
ESP

<r²>	60.042
(<r²>)^1/2	7.749

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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