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All results from a given calculation for CHFCl (Chlorofluoromethyl radical)

using model chemistry: ROHF/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at ROHF/aug-cc-pVQZ
 hartrees
Energy at 0K-597.414231
Energy at 298.15K 
HF Energy-597.414231
Nuclear repulsion energy94.197791
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 ROHF/aug-cc-pVQZ
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 3331 3331 9.90      
2 A 1425 1425 64.44      
3 A 1283 1283 214.02      
4 A 967 967 17.51      
5 A 844 844 75.46      
6 A 437 437 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 4143.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4143.2 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 ROHF/aug-cc-pVQZ
ABC
1.96129 0.19914 0.18212

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/aug-cc-pVQZ An error occurred on the server when processing the URL. Please contact the system administrator.

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