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	hartrees
Energy at 0K	-338.141269
Energy at 298.15K
HF Energy	-338.141269
Nuclear repulsion energy	128.957415

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	3214	3092	32.96	68.21	0.22	0.36
2	A₁	1065	1025	96.56	6.01	0.00	0.00
3	A₁	627	604	19.16	2.75	0.50	0.67
4	E	1377	1325	52.76	5.45	0.75	0.86
4	E	1377	1325	52.76	5.45	0.75	0.86
5	E	1117	1074	231.41	3.97	0.75	0.86
5	E	1117	1074	231.43	3.97	0.75	0.86
6	E	445	428	5.54	2.09	0.75	0.86
6	E	445	428	5.54	2.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.356
H2	0.000	0.000	1.441
F3	0.000	1.298	-0.133
F4	1.124	-0.649	-0.133
F5	-1.124	-0.649	-0.133

	C1	H2	F3	F4	F5
C1		1.0848	1.3868	1.3868	1.3868
H2	1.0848		2.0399	2.0399	2.0399
F3	1.3868	2.0399		2.2477	2.2477
F4	1.3868	2.0399	2.2477		2.2477
F5	1.3868	2.0399	2.2477	2.2477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.649	H2	C1	F4	110.649
H2	C1	F5	110.649	F3	C1	F4	108.268
F3	C1	F5	108.268	F4	C1	F5	108.268

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

using model chemistry: TPSSh/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	0.648
2	H	0.192
3	F	-0.280
4	F	-0.280
5	F	-0.280

	x	y	z	Total
	0.000	0.000	1.957	1.957
CHELPG
AIM
ESP

<r²>	61.957
(<r²>)^1/2	7.871

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

using model chemistry: TPSSh/6-31G

States and conformations

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