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All results from a given calculation for CH2OOH (CH2OOH radical)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-189.673070
Energy at 298.15K-189.676275
HF Energy-189.172208
Nuclear repulsion energy74.329637
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/6-31G**
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 3817 3567 34.42      
2 A 3388 3165 6.61      
3 A 3236 3024 11.14      
4 A 1497 1399 6.01      
5 A 1378 1287 59.32      
6 A 1229 1148 28.61      
7 A 1189 1111 14.60      
8 A 917 856 11.29      
9 A 829 774 31.19      
10 A 489 457 1.79      
11 A 300 280 30.77      
12 A 200 187 122.26      

Unscaled Zero Point Vibrational Energy (zpe) 9233.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8628.1 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 MP2=FULL/6-31G**
ABC
1.71433 0.37668 0.32113

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.136 0.275 0.111
O2 0.077 -0.575 -0.074
O3 -1.136 0.241 -0.078
H4 1.043 1.259 -0.319
H5 2.060 -0.279 0.050
H6 -1.450 0.050 0.820

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.37102.28001.07851.07832.6909
O21.37101.46132.08772.00921.8764
O32.28001.46132.41673.23990.9702
H41.07852.08772.41671.88022.9954
H51.07832.00923.23991.88023.6082
H62.69091.87640.97022.99543.6082

picture of CH2OOH radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 O3 107.178 O2 C1 H4 116.419
O2 C1 H5 109.654 O2 O3 H6 99.010
H4 C1 H5 121.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability