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	hartrees
Energy at 0K	-333.418173
Energy at 298.15K
HF Energy	-333.418173
Nuclear repulsion energy	128.446645

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	3213	3213	27.36	40.75	0.35	0.52
2	A₁	1141	1141	37.98	3.17	0.00	0.00
3	A₁	643	643	16.38	1.33	0.60	0.75
4	E	1492	1492	79.15	4.15	0.75	0.86
4	E	1492	1492	79.05	4.15	0.75	0.86
5	E	1259	1259	39.14	5.94	0.75	0.86
5	E	1259	1259	39.16	5.93	0.75	0.86
6	E	452	452	3.61	1.34	0.75	0.86
6	E	452	452	3.60	1.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.347
H2	0.000	0.000	1.482
F3	0.000	1.303	-0.132
F4	1.128	-0.651	-0.132
F5	-1.128	-0.651	-0.132

	C1	H2	F3	F4	F5
C1		1.1350	1.3878	1.3878	1.3878
H2	1.1350		2.0737	2.0737	2.0737
F3	1.3878	2.0737		2.2564	2.2564
F4	1.3878	2.0737	2.2564		2.2564
F5	1.3878	2.0737	2.2564	2.2564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.169	H2	C1	F4	110.169
H2	C1	F5	110.169	F3	C1	F4	108.765
F3	C1	F5	108.765	F4	C1	F5	108.765

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

using model chemistry: M06-2X/STO-3G

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	0.259
2	H	0.068
3	F	-0.109
4	F	-0.109
5	F	-0.109

	x	y	z	Total
	0.000	0.000	0.903	0.903
CHELPG
AIM
ESP

<r²>	60.598
(<r²>)^1/2	7.784

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

using model chemistry: M06-2X/STO-3G

States and conformations

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