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

using model chemistry: CCSD(T)=FULL/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)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-114.932145
Energy at 298.15K-114.934651
HF Energy-114.465654
Nuclear repulsion energy35.341392
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-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 3866 3725        
2 A 3276 3157        
3 A 3169 3054        
4 A 1502 1447        
5 A 1375 1325        
6 A 1207 1163        
7 A 1064 1025        
8 A 599 577        
9 A 421 406        

Unscaled Zero Point Vibrational Energy (zpe) 8238.4 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 7939.4 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-pVTZ
ABC
6.47470 0.99876 0.87340

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.685 0.027 -0.065
O2 0.671 -0.126 0.022
H3 -1.232 -0.883 0.105
H4 -1.114 0.989 0.169
H5 1.088 0.734 -0.058

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36651.07531.07861.9088
O21.36652.04942.10880.9592
H31.07532.04941.87612.8329
H41.07862.10881.87612.2284
H51.90880.95922.83292.2284

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 109.063 O2 C1 H3 113.602
O2 C1 H4 118.713 H3 C1 H4 121.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability