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All results from a given calculation for ClOF3 (Chlorine trifluoride oxide)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-833.127038
Energy at 298.15K-833.129345
HF Energy-832.205497
Nuclear repulsion energy290.171949
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 QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1149 1094 103.09      
2 A' 753 717 107.72      
3 A' 558 532 4.99      
4 A' 478 455 31.69      
5 A' 331 315 9.79      
6 A' 211 201 1.88      
7 A" 789 752 523.71      
8 A" 501 477 0.00      
9 A" 426 406 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2598.0 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2474.1 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 QCISD/6-31G*
ABC
0.22001 0.12983 0.09993

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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