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

using model chemistry: MP4/aug-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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-114.899194
Energy at 298.15K-114.901709
HF Energy-114.465285
Nuclear repulsion energy35.213070
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/aug-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 3828 3726        
2 A 3295 3206        
3 A 3150 3066        
4 A 1490 1450        
5 A 1365 1328        
6 A 1193 1161        
7 A 1057 1029        
8 A 607 591        
9 A 428 416        

Unscaled Zero Point Vibrational Energy (zpe) 8206.2 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 7986.3 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/aug-cc-pVTZ
ABC
6.41124 0.99192 0.86739

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.687 0.027 -0.066
O2 0.673 -0.126 0.022
H3 -1.233 -0.887 0.108
H4 -1.117 0.991 0.174
H5 1.088 0.739 -0.059

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37211.07861.08221.9127
O21.37212.05402.11570.9629
H31.07862.05401.88282.8385
H41.08222.11571.88282.2314
H51.91270.96292.83852.2314

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 108.733 O2 C1 H3 113.344
O2 C1 H4 118.615 H3 C1 H4 121.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability