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	hartrees
Energy at 0K	-338.257019
Energy at 298.15K
HF Energy	-338.257019
Nuclear repulsion energy	132.443993

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	3163	3045	27.43	71.97	0.21	0.35
2	A₁	1126	1084	101.36	5.77	0.02	0.04
3	A₁	681	656	13.41	1.83	0.35	0.51
4	E	1383	1332	53.60	3.31	0.75	0.86
4	E	1383	1332	53.60	3.31	0.75	0.86
5	E	1138	1096	320.98	2.47	0.75	0.86
5	E	1138	1096	320.98	2.47	0.75	0.86
6	E	491	473	2.47	1.16	0.75	0.86
6	E	491	473	2.47	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.343
H2	0.000	0.000	1.434
F3	0.000	1.262	-0.129
F4	1.093	-0.631	-0.129
F5	-1.093	-0.631	-0.129

	C1	H2	F3	F4	F5
C1		1.0914	1.3477	1.3477	1.3477
H2	1.0914		2.0096	2.0096	2.0096
F3	1.3477	2.0096		2.1863	2.1863
F4	1.3477	2.0096	2.1863		2.1863
F5	1.3477	2.0096	2.1863	2.1863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.516	H2	C1	F4	110.516
H2	C1	F5	110.516	F3	C1	F4	108.406
F3	C1	F5	108.406	F4	C1	F5	108.406

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.760
2	H	0.136
3	F	-0.299
4	F	-0.299
5	F	-0.299

	x	y	z	Total
	0.000	0.000	1.754	1.754
CHELPG
AIM
ESP

<r²>	59.595
(<r²>)^1/2	7.720

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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