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

using model chemistry: MP4=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-114.801452
Energy at 298.15K-114.803990
HF Energy-114.435054
Nuclear repulsion energy34.919078
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 MP4=FULL/aug-cc-pVDZ
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 3814 3720        
2 A 3294 3213        
3 A 3144 3066        
4 A 1473 1437        
5 A 1360 1326        
6 A 1169 1140        
7 A 1051 1025        
8 A 648 632        
9 A 433 423        

Unscaled Zero Point Vibrational Energy (zpe) 8192.9 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 7989.7 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 MP4=FULL/aug-cc-pVDZ
ABC
6.27597 0.97515 0.85383

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.693 0.028 -0.072
O2 0.679 -0.126 0.025
H3 -1.238 -0.899 0.112
H4 -1.129 0.997 0.193
H5 1.095 0.741 -0.074

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38401.09101.09511.9248
O21.38402.06912.13450.9668
H31.09102.06911.90092.8580
H41.09512.13451.90092.2537
H51.92480.96682.85802.2537

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 108.627 O2 C1 H3 112.908
O2 C1 H4 118.394 H3 C1 H4 120.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability