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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-112.994497
Energy at 298.15K-112.997121
HF Energy-112.914679
Nuclear repulsion energy34.313376
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/STO-3G
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 3901 3401 24.65      
2 A 3588 3128 5.39      
3 A 3404 2968 5.04      
4 A 1670 1456 20.22      
5 A 1594 1389 12.64      
6 A 1293 1127 27.40      
7 A 1146 999 25.00      
8 A 896 781 13.74      
9 A 512 446 57.28      

Unscaled Zero Point Vibrational Energy (zpe) 9001.0 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7848.0 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/STO-3G
ABC
5.92345 0.94740 0.83386

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.699 0.029 -0.096
O2 -0.694 -0.131 0.035
H3 1.246 -0.898 0.137
H4 1.152 0.966 0.272
H5 -1.044 0.810 -0.108

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.40871.10121.10471.9101
O21.40872.08882.16131.0145
H31.10122.08881.87182.8673
H41.10472.16131.87182.2341
H51.91011.01452.86732.2341

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 102.834 O2 C1 H3 112.072
O2 C1 H4 118.113 H3 C1 H4 116.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability