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

using model chemistry: MP2/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/cc-pVQZ
 hartrees
Energy at 0K-114.894566
Energy at 298.15K-114.897099
HF Energy-114.472288
Nuclear repulsion energy35.435796
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/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 3883 3683 74.81      
2 A 3351 3178 7.18      
3 A 3199 3034 18.89      
4 A 1514 1436 8.51      
5 A 1376 1305 23.68      
6 A 1224 1161 108.81      
7 A 1073 1017 50.67      
8 A 622 590 75.59      
9 A 435 412 64.25      

Unscaled Zero Point Vibrational Energy (zpe) 8338.1 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 7907.9 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/cc-pVQZ
ABC
6.48359 1.00548 0.87908

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.682 0.027 -0.066
O2 -0.668 -0.125 0.022
H3 1.226 -0.882 0.107
H4 1.111 0.986 0.174
H5 -1.084 0.735 -0.060

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36191.07351.07721.9023
O21.36192.04192.10350.9585
H31.07352.04191.87202.8244
H41.07722.10351.87202.2219
H51.90230.95852.82442.2219

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 108.891 O2 C1 H3 113.423
O2 C1 H4 118.716 H3 C1 H4 121.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability