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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at G3
 hartrees
Energy at 0K-114.977093
Energy at 298.15K-114.972816
HF Energy-114.408764
Nuclear repulsion energy35.557763
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 HF/6-31G*
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 4123 3885 67.24      
2 A 3425 3227 37.37      
3 A 3288 3098 37.18      
4 A 1627 1533 22.11      
5 A 1483 1397 55.91      
6 A 1287 1213 120.64      
7 A 1156 1089 49.31      
8 A 856 807 27.42      
9 A 412 388 141.85      

Unscaled Zero Point Vibrational Energy (zpe) 8828.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8317.9 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=FULL/6-31G*
ABC
6.33933 0.98953 0.86942

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.688 0.030 -0.082
O2 -0.672 -0.126 0.030
H3 1.222 -0.888 0.119
H4 1.123 0.975 0.226
H5 -1.093 0.740 -0.095

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37321.08031.08561.9168
O21.37322.04322.11460.9705
H31.08032.04321.86882.8374
H41.08562.11461.86882.2508
H51.91680.97052.83742.2508

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 110.240 O2 C1 H3 117.682
O2 C1 H4 112.723 H3 C1 H4 118.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability