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

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-115.108739
Energy at 298.15K-115.111201
HF Energy-115.108739
Nuclear repulsion energy35.270266
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 B3LYP/TZVP
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 3818 3686 53.39      
2 A 3277 3164 12.73      
3 A 3132 3023 19.62      
4 A 1492 1440 8.13      
5 A 1355 1308 26.24      
6 A 1198 1157 102.45      
7 A 1055 1019 51.96      
8 A 545 526 135.72      
9 A 416 402 39.85      

Unscaled Zero Point Vibrational Energy (zpe) 8143.4 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 7861.7 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 B3LYP/TZVP
ABC
6.46289 0.99556 0.86989

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.685 0.028 -0.060
O2 0.670 -0.125 0.023
H3 -1.235 -0.888 0.087
H4 -1.122 0.993 0.163
H5 1.103 0.730 -0.070

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36671.07861.08281.9214
O21.36672.05312.11770.9634
H31.07862.05311.88662.8479
H41.08282.11771.88662.2529
H51.92140.96342.84792.2529

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 109.882 O2 C1 H3 113.683
O2 C1 H4 119.207 H3 C1 H4 121.591
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability