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All results from a given calculation for CH2OH (Hydroxymethyl radical)

using model chemistry: MP3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-114.869492
Energy at 298.15K-114.872019
HF Energy-114.462972
Nuclear repulsion energy35.453288
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 MP3/cc-pVTZ
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 3951 3733 63.53      
2 A 3331 3146 11.21      
3 A 3189 3012 19.38      
4 A 1526 1442 11.53      
5 A 1403 1326 32.81      
6 A 1243 1174 106.66      
7 A 1083 1023 44.81      
8 A 621 587 71.43      
9 A 422 399 70.44      

Unscaled Zero Point Vibrational Energy (zpe) 8384.0 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 7920.4 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 MP3/cc-pVTZ
ABC
6.49922 1.00567 0.87950

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.681 0.027 -0.065
O2 0.669 -0.125 0.022
H3 -1.231 -0.881 0.104
H4 -1.113 0.987 0.171
H5 1.081 0.732 -0.060

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36081.07511.07881.8981
O21.36082.04632.10520.9549
H31.07512.04631.87302.8244
H41.07882.10521.87302.2209
H51.89810.95492.82442.2209

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 108.839 O2 C1 H3 113.777
O2 C1 H4 118.842 H3 C1 H4 120.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability