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	hartrees
Energy at 0K	-337.899643
Energy at 298.15K
HF Energy	-337.899643
Nuclear repulsion energy	131.963568

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	3042	2992	60.74	66.79	0.23	0.38
2	A₁	1114	1096	90.69	4.35	0.01	0.01
3	A₁	673	662	10.21	1.96	0.44	0.61
4	E	1377	1354	78.62	4.63	0.75	0.86
4	E	1377	1354	78.62	4.63	0.75	0.86
5	E	1140	1121	228.69	3.31	0.75	0.86
5	E	1140	1121	228.69	3.31	0.75	0.86
6	E	479	471	1.85	1.28	0.75	0.86
6	E	479	471	1.85	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
H2	0.000	0.000	1.444
F3	0.000	1.267	-0.129
F4	1.098	-0.634	-0.129
F5	-1.098	-0.634	-0.129

	C1	H2	F3	F4	F5
C1		1.1039	1.3514	1.3514	1.3514
H2	1.1039		2.0201	2.0201	2.0201
F3	1.3514	2.0201		2.1951	2.1951
F4	1.3514	2.0201	2.1951		2.1951
F5	1.3514	2.0201	2.1951	2.1951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.319	H2	C1	F4	110.319
H2	C1	F5	110.319	F3	C1	F4	108.610
F3	C1	F5	108.610	F4	C1	F5	108.610

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.539
2	H	0.132
3	F	-0.224
4	F	-0.224
5	F	-0.224

	x	y	z	Total
	0.000	0.000	1.302	1.302
CHELPG
AIM
ESP

<r²>	59.254
(<r²>)^1/2	7.698

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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