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

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-114.797170
Energy at 298.15K-114.799698
HF Energy-114.434944
Nuclear repulsion energy34.890283
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)/aug-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 3817 3674        
2 A 3271 3149        
3 A 3126 3009        
4 A 1468 1413        
5 A 1363 1312        
6 A 1169 1125        
7 A 1048 1009        
8 A 636 612        
9 A 429 413        

Unscaled Zero Point Vibrational Energy (zpe) 8163.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7857.7 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)/aug-cc-pVDZ
ABC
6.26414 0.97362 0.85227

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.693 0.028 -0.072
O2 0.680 -0.126 0.025
H3 -1.241 -0.900 0.111
H4 -1.129 0.999 0.191
H5 1.095 0.742 -0.073

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38491.09281.09671.9253
O21.38492.07252.13680.9669
H31.09282.07251.90412.8609
H41.09672.13681.90412.2544
H51.92530.96692.86092.2544

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 108.598 O2 C1 H3 113.009
O2 C1 H4 118.411 H3 C1 H4 120.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability