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All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
1 2 no C2V 2B1

Conformer 1 (CS)

Jump to S1C2
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-498.726404
Energy at 298.15K 
HF Energy-498.460687
Nuclear repulsion energy45.196857
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/6-31G*
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' 3222 3043 7.62      
2 A' 1471 1389 14.51      
3 A' 868 820 32.92      
4 A' 228 215 78.78      
5 A" 3366 3179 0.59      
6 A" 1037 979 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 5096.1 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 4812.2 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 CCSD/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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