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

using model chemistry: MP3=FULL/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 MP3=FULL/TZVP
 hartrees
Energy at 0K-114.840194
Energy at 298.15K-114.842785
HF Energy-114.460053
Nuclear repulsion energy35.415298
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 MP3=FULL/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 3950 3688 53.43      
2 A 3343 3121 14.21      
3 A 3197 2985 23.36      
4 A 1545 1442 14.81      
5 A 1408 1315 28.33      
6 A 1238 1156 112.08      
7 A 1096 1024 51.07      
8 A 713 666 53.30      
9 A 441 412 102.02      

Unscaled Zero Point Vibrational Energy (zpe) 8465.5 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 7904.3 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 MP3=FULL/TZVP
ABC
6.45738 1.00343 0.87964

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.682 0.028 -0.073
O2 -0.668 -0.125 0.028
H3 1.228 -0.882 0.102
H4 1.112 0.981 0.202
H5 -1.084 0.729 -0.093

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36281.07611.08041.8997
O21.36282.04312.10260.9572
H31.07612.04311.86922.8243
H41.08042.10261.86922.2294
H51.89970.95722.82432.2294

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 108.676 O2 C1 H3 113.280
O2 C1 H4 118.308 H3 C1 H4 120.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability