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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-114.802109
Energy at 298.15K-114.804637
HF Energy-114.435051
Nuclear repulsion energy34.920064
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 CCSD(T)=FULL/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 3820 3710        
2 A 3277 3183        
3 A 3131 3041        
4 A 1471 1429        
5 A 1364 1325        
6 A 1172 1139        
7 A 1050 1020        
8 A 635 617        
9 A 429 417        

Unscaled Zero Point Vibrational Energy (zpe) 8174.9 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 7939.5 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
6.27622 0.97534 0.85374

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.693 0.028 -0.071
O2 0.679 -0.126 0.025
H3 -1.240 -0.899 0.110
H4 -1.129 0.998 0.191
H5 1.094 0.741 -0.073

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38361.09191.09581.9242
O21.38362.07102.13510.9664
H31.09192.07101.90252.8593
H41.09582.13511.90252.2534
H51.92420.96642.85932.2534

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 108.634 O2 C1 H3 113.044
O2 C1 H4 118.437 H3 C1 H4 120.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability