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

using model chemistry: MP4/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/cc-pVDZ
 hartrees
Energy at 0K-114.763228
Energy at 298.15K-114.765832
HF Energy-114.423280
Nuclear repulsion energy35.059858
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/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 3849 3722        
2 A 3280 3171        
3 A 3132 3029        
4 A 1494 1444        
5 A 1387 1341        
6 A 1217 1177        
7 A 1066 1031        
8 A 722 698        
9 A 462 447        

Unscaled Zero Point Vibrational Energy (zpe) 8304.4 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 8029.5 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 MP4/cc-pVDZ
ABC
6.22054 0.98788 0.86476

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.686 0.027 -0.080
O2 0.676 -0.126 0.028
H3 -1.233 -0.899 0.124
H4 -1.131 0.989 0.214
H5 1.069 0.751 -0.079

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37441.09511.10001.8978
O21.37442.06202.13160.9669
H31.09512.06201.89302.8395
H41.10002.13161.89302.2318
H51.89780.96692.83952.2318

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 107.016 O2 C1 H3 112.739
O2 C1 H4 118.541 H3 C1 H4 119.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability