return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-114.574471
Energy at 298.15K-114.576993
HF Energy-114.361189
Nuclear repulsion energy34.452036
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 CCD/6-31G
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 3690 3541 16.62      
2 A 3291 3158 22.32      
3 A 3133 3007 18.55      
4 A 1511 1450 7.82      
5 A 1382 1326 37.61      
6 A 1127 1082 68.76      
7 A 1059 1016 82.36      
8 A 671 643 64.80      
9 A 415 399 150.73      

Unscaled Zero Point Vibrational Energy (zpe) 8140.0 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 7810.3 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 CCD/6-31G
ABC
6.37845 0.93582 0.82600

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.710 0.031 -0.071
O2 -0.688 -0.123 0.031
H3 1.242 -0.903 0.087
H4 1.160 0.987 0.204
H5 -1.161 0.718 -0.110

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.41011.08601.09221.9938
O21.41012.08212.16260.9757
H31.08602.08211.89522.9054
H41.09222.16261.89522.3572
H51.99380.97572.90542.3572

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 112.087 O2 C1 H3 112.409
O2 C1 H4 119.046 H3 C1 H4 120.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability