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

using model chemistry: QCISD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-114.746962
Energy at 298.15K-114.749564
HF Energy-114.418290
Nuclear repulsion energy35.169154
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/6-31G**
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 3915 3686 37.26      
2 A 3337 3142 25.68      
3 A 3193 3005 25.59      
4 A 1540 1450 12.82      
5 A 1399 1317 36.47      
6 A 1220 1149 80.72      
7 A 1086 1022 52.33      
8 A 754 710 40.83      
9 A 447 421 111.34      

Unscaled Zero Point Vibrational Energy (zpe) 8445.2 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7950.3 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/6-31G**
ABC
6.38542 0.98678 0.86748

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.689 0.029 -0.080
O2 -0.674 -0.125 0.029
H3 1.225 -0.886 0.118
H4 1.122 0.976 0.220
H5 -1.087 0.736 -0.091

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37591.07901.08351.9118
O21.37592.04812.11470.9622
H31.07902.04811.86752.8325
H41.08352.11471.86752.2437
H51.91180.96222.83252.2437

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 108.410 O2 C1 H3 112.524
O2 C1 H4 118.110 H3 C1 H4 119.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability