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

using model chemistry: CCD/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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-114.880089
Energy at 298.15K-114.882587
HF Energy-114.465763
Nuclear repulsion energy35.388351
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/aug-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 3911 3743 66.60      
2 A 3314 3171 7.66      
3 A 3174 3038 18.66      
4 A 1515 1450 12.47      
5 A 1387 1328 30.79      
6 A 1229 1176 118.25      
7 A 1074 1028 44.37      
8 A 594 568 77.91      
9 A 410 393 61.75      

Unscaled Zero Point Vibrational Energy (zpe) 8304.0 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7947.0 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/aug-cc-pVTZ
ABC
6.49030 1.00189 0.87590

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.683 0.027 -0.064
O2 -0.669 -0.125 0.022
H3 1.234 -0.883 0.098
H4 1.115 0.990 0.168
H5 -1.091 0.730 -0.064

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36301.07681.08021.9080
O21.36302.04962.10890.9573
H31.07682.04961.87822.8344
H41.08022.10891.87822.2340
H51.90800.95732.83442.2340

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 109.383 O2 C1 H3 113.778
O2 C1 H4 118.900 H3 C1 H4 121.093
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability