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

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-114.754085
Energy at 298.15K-114.756674
HF Energy-114.423631
Nuclear repulsion energy35.160825
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 CCD/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 3897 3728 51.49      
2 A 3294 3151 20.74      
3 A 3151 3015 24.37      
4 A 1509 1444 17.31      
5 A 1402 1341 33.11      
6 A 1239 1185 100.36      
7 A 1077 1031 40.13      
8 A 708 677 47.19      
9 A 446 427 91.03      

Unscaled Zero Point Vibrational Energy (zpe) 8361.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7999.2 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 CCD/cc-pVDZ
ABC
6.26903 0.99366 0.86946

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.683 0.028 -0.078
O2 -0.673 -0.126 0.028
H3 1.235 -0.896 0.117
H4 1.128 0.990 0.208
H5 -1.075 0.744 -0.081

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36891.09401.09841.8983
O21.36892.06022.12650.9640
H31.09402.06021.89202.8402
H41.09842.12651.89202.2353
H51.89830.96402.84022.2353

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 107.650 O2 C1 H3 113.067
O2 C1 H4 118.650 H3 C1 H4 119.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability