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All results from a given calculation for CH3O (Methoxy radical)

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 C1 2A'
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-114.740319
Energy at 298.15K-114.743232
Nuclear repulsion energy34.090255
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 3212 3024 72.66      
2 A 3110 2928 35.18      
3 A 3031 2853 4.51      
4 A 1715 1615 3.43      
5 A 1576 1484 6.63      
6 A 1448 1363 5.74      
7 A 1130 1064 10.57      
8 A 1002 943 3.07      
9 A 838 789 41.47      

Unscaled Zero Point Vibrational Energy (zpe) 8531.3 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8031.4 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
5.27707 0.91008 0.90614

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability