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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-189.689597
Energy at 298.15K-189.692738
HF Energy-189.178782
Nuclear repulsion energy74.154346
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/6-31+G**
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 3802 3571 49.63      
2 A 3391 3185 2.20      
3 A 3236 3040 9.29      
4 A 1484 1394 5.55      
5 A 1368 1285 54.47      
6 A 1212 1139 26.82      
7 A 1184 1112 24.12      
8 A 923 867 18.62      
9 A 792 744 34.09      
10 A 483 453 1.94      
11 A 270 254 28.57      
12 A 192 181 143.54      

Unscaled Zero Point Vibrational Energy (zpe) 9168.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8611.5 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/6-31+G**
ABC
1.72902 0.37434 0.31832

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.144 0.267 0.116
O2 0.077 -0.570 -0.085
O3 -1.132 0.260 -0.065
H4 1.052 1.266 -0.283
H5 2.063 -0.294 0.052
H6 -1.546 -0.090 0.741

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.37172.28331.07851.07832.7850
O21.37171.46652.08812.00971.8834
O32.28331.46652.41433.24440.9718
H41.07852.08812.41431.88793.1042
H51.07832.00973.24441.88793.6796
H62.78501.88340.97183.10423.6796

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 107.076 O2 C1 H4 116.395
O2 C1 H5 109.649 O2 O3 H6 99.129
H4 C1 H5 122.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability