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All results from a given calculation for CH2OH (Hydroxymethyl 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-114.743917
Energy at 298.15K-114.746520
HF Energy-114.424669
Nuclear repulsion energy35.214361
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 3901 3663 67.25      
2 A 3395 3189 11.35      
3 A 3236 3040 25.94      
4 A 1541 1447 12.40      
5 A 1373 1290 22.63      
6 A 1215 1141 120.05      
7 A 1076 1011 59.41      
8 A 741 695 56.44      
9 A 456 428 113.14      

Unscaled Zero Point Vibrational Energy (zpe) 8466.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7951.9 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
6.42202 0.98960 0.86935

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 0.689 0.029 -0.077
O2 -0.672 -0.125 0.029
H3 1.223 -0.885 0.111
H4 1.116 0.978 0.211
H5 -1.101 0.730 -0.091

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37351.07521.07981.9220
O21.37352.04272.10870.9641
H31.07522.04271.86902.8366
H41.07982.10871.86902.2508
H51.92200.96412.83662.2508

picture of Hydroxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 109.360 O2 C1 H3 112.493
O2 C1 H4 118.033 H3 C1 H4 120.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability