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

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-114.778522
Energy at 298.15K-114.781135
HF Energy-114.436380
Nuclear repulsion energy35.185903
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)/6-311G*
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 3828 3685        
2 A 3250 3128        
3 A 3104 2988        
4 A 1507 1451        
5 A 1406 1354        
6 A 1213 1168        
7 A 1087 1047        
8 A 718 691        
9 A 476 458        

Unscaled Zero Point Vibrational Energy (zpe) 8294.9 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 7984.6 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)/6-311G*
ABC
6.34377 0.99076 0.86924

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.687 0.029 -0.079
O2 0.672 -0.124 0.029
H3 -1.225 -0.893 0.117
H4 -1.123 0.984 0.214
H5 1.091 0.733 -0.088

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37191.08511.09041.9122
O21.37192.04872.11840.9611
H31.08512.04871.88242.8369
H41.09042.11841.88242.2491
H51.91220.96112.83692.2491

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 108.826 O2 C1 H3 112.460
O2 C1 H4 118.256 H3 C1 H4 119.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability