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

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-114.774900
Energy at 298.15K-114.777805
HF Energy-114.448172
Nuclear repulsion energy34.283806
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 MP2=FULL/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 A 3138 2972 37.27      
2 A 3102 2938 32.65      
3 A 3019 2860 4.82      
4 A 1567 1484 5.32      
5 A 1462 1384 17.22      
6 A 1452 1375 14.29      
7 A 1145 1085 10.41      
8 A 1004 951 2.64      
9 A 822 779 57.05      

Unscaled Zero Point Vibrational Energy (zpe) 8355.2 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7913.3 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 MP2=FULL/6-311G*
ABC
5.26738 0.92461 0.91994

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.582 0.000 -0.010
O2 0.795 0.000 -0.008
H3 -0.867 -0.001 1.053
H4 -1.001 0.904 -0.464
H5 -1.001 -0.904 -0.465

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37641.10051.09501.0950
O21.37641.97172.06122.0612
H31.10051.97171.77131.7712
H41.09502.06121.77131.8075
H51.09502.06121.77121.8075

picture of Methoxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 H3 104.964 O2 C1 H4 112.530
O2 C1 H5 112.528 H3 C1 H4 107.563
H3 C1 H5 107.557 H4 C1 H5 111.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability