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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-113.966416
Energy at 298.15K-113.969011
HF Energy-113.772637
Nuclear repulsion energy34.425864
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 MP2/3-21G*
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 3556 3383 13.21      
2 A 3318 3157 25.73      
3 A 3163 3009 21.46      
4 A 1566 1489 7.05      
5 A 1403 1334 30.21      
6 A 1141 1085 30.26      
7 A 1074 1022 108.11      
8 A 746 710 56.67      
9 A 452 430 134.16      

Unscaled Zero Point Vibrational Energy (zpe) 8209.0 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7809.2 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 MP2/3-21G*
ABC
6.32532 0.93650 0.82725

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.709 0.030 -0.077
O2 -0.691 -0.125 0.032
H3 1.235 -0.896 0.096
H4 1.168 0.968 0.223
H5 -1.129 0.750 -0.112

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.41211.07991.08641.9740
O21.41212.07542.16520.9895
H31.07992.07541.86942.8886
H41.08642.16521.86942.3326
H51.97400.98952.88862.3326

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 109.295 O2 C1 H3 112.096
O2 C1 H4 119.562 H3 C1 H4 119.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability