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	hartrees
Energy at 0K	-338.227367
Energy at 298.15K
HF Energy	-338.227367
Nuclear repulsion energy	133.288752

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	3121	3121	26.37	74.57	0.17	0.29
2	A₁	1141	1141	93.98	6.02	0.03	0.05
3	A₁	700	700	12.93	1.97	0.21	0.35
4	E	1374	1374	43.89	1.91	0.75	0.86
4	E	1373	1373	43.88	1.91	0.75	0.86
5	E	1157	1157	295.57	1.89	0.75	0.86
5	E	1157	1157	295.55	1.89	0.75	0.86
6	E	506	506	1.98	0.77	0.75	0.86
6	E	506	506	1.98	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.338
H2	0.000	0.000	1.438
F3	0.000	1.254	-0.128
F4	1.086	-0.627	-0.128
F5	-1.086	-0.627	-0.128

	C1	H2	F3	F4	F5
C1		1.1002	1.3379	1.3379	1.3379
H2	1.1002		2.0068	2.0068	2.0068
F3	1.3379	2.0068		2.1718	2.1718
F4	1.3379	2.0068	2.1718		2.1718
F5	1.3379	2.0068	2.1718	2.1718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.416	H2	C1	F4	110.416
H2	C1	F5	110.416	F3	C1	F4	108.510
F3	C1	F5	108.510	F4	C1	F5	108.510

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

using model chemistry: B3PW91/Sadlej_pVTZ

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	1.450
2	H	-0.367
3	F	-0.361
4	F	-0.361
5	F	-0.361

	x	y	z	Total
	0.000	0.000	1.582	1.582
CHELPG
AIM
ESP

<r²>	58.789
(<r²>)^1/2	7.667

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

using model chemistry: B3PW91/Sadlej_pVTZ

States and conformations

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