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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-114.888566
Energy at 298.15K-114.891095
HF Energy-114.462491
Nuclear repulsion energy35.250949
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 QCISD(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3860 3661        
2 A 3279 3111        
3 A 3139 2977        
4 A 1497 1420        
5 A 1382 1311        
6 A 1205 1144        
7 A 1063 1008        
8 A 622 590        
9 A 431 409        

Unscaled Zero Point Vibrational Energy (zpe) 8238.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7815.1 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 QCISD(T)/cc-pVTZ
ABC
6.41105 0.99411 0.86959

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.686 0.027 -0.068
O2 0.673 -0.126 0.023
H3 -1.232 -0.886 0.109
H4 -1.118 0.988 0.179
H5 1.079 0.741 -0.063

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37071.07881.08261.9036
O21.37072.05352.11500.9606
H31.07882.05351.87932.8316
H41.08262.11501.87932.2237
H51.90360.96062.83162.2237

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 108.192 O2 C1 H3 113.391
O2 C1 H4 118.637 H3 C1 H4 120.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability