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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-114.764605
Energy at 298.15K-114.767158
HF Energy-114.435315
Nuclear repulsion energy35.010212
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/aug-cc-pVDZ
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 3838 3681 66.69      
2 A 3339 3202 8.84      
3 A 3183 3053 22.62      
4 A 1488 1427 10.16      
5 A 1362 1306 25.57      
6 A 1186 1137 114.01      
7 A 1060 1017 46.05      
8 A 660 633 63.22      
9 A 439 421 71.32      

Unscaled Zero Point Vibrational Energy (zpe) 8277.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 7938.3 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 MP2/aug-cc-pVDZ
ABC
6.30562 0.98081 0.85871

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.691 0.028 -0.072
O2 0.677 -0.126 0.025
H3 -1.235 -0.896 0.112
H4 -1.125 0.994 0.193
H5 1.094 0.740 -0.072

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37971.08791.09191.9222
O21.37972.06242.12810.9664
H31.08792.06241.89532.8523
H41.09192.12811.89532.2496
H51.92220.96642.85232.2496

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 108.753 O2 C1 H3 112.861
O2 C1 H4 118.392 H3 C1 H4 120.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability