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

using model chemistry: MP2/aug-cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-114.899218
Energy at 298.15K-114.901741
HF Energy-114.473207
Nuclear repulsion energy35.416331
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-pVQZ
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 3874 3679 77.16      
2 A 3352 3184 5.51      
3 A 3200 3039 19.11      
4 A 1511 1435 9.34      
5 A 1371 1302 22.50      
6 A 1218 1157 118.50      
7 A 1070 1016 50.74      
8 A 605 575 83.25      
9 A 435 413 55.41      

Unscaled Zero Point Vibrational Energy (zpe) 8317.6 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 7899.3 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-pVQZ
ABC
6.48412 1.00438 0.87778

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.683 0.027 -0.065
O2 -0.668 -0.126 0.021
H3 1.228 -0.882 0.105
H4 1.111 0.988 0.168
H5 -1.088 0.734 -0.056

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36251.07371.07731.9063
O21.36252.04322.10430.9593
H31.07372.04321.87482.8282
H41.07732.10431.87482.2248
H51.90630.95932.82822.2248

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 109.143 O2 C1 H3 113.476
O2 C1 H4 118.726 H3 C1 H4 121.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability