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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-114.738224
Energy at 298.15K-114.740839
HF Energy-114.423628
Nuclear repulsion energy35.189014
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-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 3875 3682 62.16      
2 A 3332 3167 18.84      
3 A 3179 3021 25.76      
4 A 1512 1437 13.23      
5 A 1390 1321 25.58      
6 A 1238 1177 101.10      
7 A 1077 1024 45.51      
8 A 731 694 50.15      
9 A 467 444 90.13      

Unscaled Zero Point Vibrational Energy (zpe) 8400.3 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 7983.6 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-pVDZ
ABC
6.27156 0.99552 0.87131

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.683 0.027 -0.079
O2 0.673 -0.126 0.027
H3 -1.229 -0.895 0.123
H4 -1.127 0.986 0.211
H5 1.069 0.749 -0.077

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36881.09041.09511.8944
O21.36882.05362.12340.9655
H31.09042.05361.88522.8319
H41.09512.12341.88522.2270
H51.89440.96552.83192.2270

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 107.229 O2 C1 H3 112.759
O2 C1 H4 118.615 H3 C1 H4 119.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability