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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-114.898900
Energy at 298.15K-114.901409
HF Energy-114.465347
Nuclear repulsion energy35.227752
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)/aug-cc-pVTZ
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 3841 3726        
2 A 3279 3180        
3 A 3139 3045        
4 A 1490 1445        
5 A 1370 1329        
6 A 1199 1163        
7 A 1058 1026        
8 A 602 584        
9 A 424 411        

Unscaled Zero Point Vibrational Energy (zpe) 8200.7 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 7953.8 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)/aug-cc-pVTZ
ABC
6.41613 0.99284 0.86809

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.687 0.027 -0.066
O2 0.673 -0.126 0.022
H3 -1.234 -0.887 0.107
H4 -1.117 0.992 0.172
H5 1.088 0.738 -0.058

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37101.07931.08281.9122
O21.37102.05502.11540.9619
H31.07932.05501.88362.8392
H41.08282.11541.88362.2315
H51.91220.96192.83922.2315

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 108.832 O2 C1 H3 113.464
O2 C1 H4 118.625 H3 C1 H4 121.188
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability