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

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-337.622687
Energy at 298.15K 
HF Energy-336.865849
Nuclear repulsion energy133.842027
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/6-311G**
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 3200 3200 47.24      
2 A1 1173 1173 121.30      
3 A1 715 715 17.23      
4 E 1457 1457 90.61      
4 E 1457 1457 90.61      
5 E 1226 1226 266.56      
5 E 1226 1226 266.56      
6 E 521 521 3.67      
6 E 521 521 3.67      

Unscaled Zero Point Vibrational Energy (zpe) 5747.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5747.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD/6-311G**
ABC
0.34569 0.34569 0.18944

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.335
H2 0.000 0.000 1.425
F3 0.000 1.250 -0.127
F4 1.082 -0.625 -0.127
F5 -1.082 -0.625 -0.127

Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C11.08911.33241.33241.3324
H21.08911.99231.99231.9923
F31.33241.99232.16422.1642
F41.33241.99232.16422.1642
F51.33241.99232.16422.1642

picture of Methane, trifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
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 108.611
F3 C1 F5 108.611 F4 C1 F5 108.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability