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

using model chemistry: MP2=FULL/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-114.952556
Energy at 298.15K-114.955076
HF Energy-114.472389
Nuclear repulsion energy35.520390
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/cc-pVQZ
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 3892 3725 76.27      
2 A 3365 3221 6.49      
3 A 3215 3077 18.17      
4 A 1521 1456 8.22      
5 A 1378 1319 23.37      
6 A 1232 1179 109.79      
7 A 1076 1029 50.99      
8 A 601 575 84.11      
9 A 432 413 58.48      

Unscaled Zero Point Vibrational Energy (zpe) 8355.9 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 7997.5 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/cc-pVQZ
ABC
6.52556 1.01032 0.88291

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVQZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.679 0.023 -0.018
O2 -0.668 -0.124 -0.017
H3 1.243 -0.875 0.117
H4 1.115 1.001 -0.012
H5 -1.084 0.724 0.138

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.35511.06861.07111.9035
O21.35512.05752.10860.9568
H31.06862.05751.88462.8229
H41.07112.10861.88462.2217
H51.90350.95682.82292.2217

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 109.639 O2 C1 H3 115.684
O2 C1 H4 120.259 H3 C1 H4 123.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability