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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-114.731766
Energy at 298.15K-114.734394
HF Energy-114.418414
Nuclear repulsion energy35.267928
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 MP2=FULL/6-31G**
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 3917 3660 48.55      
2 A 3382 3160 21.95      
3 A 3226 3015 26.92      
4 A 1555 1453 12.84      
5 A 1395 1304 29.74      
6 A 1235 1154 95.92      
7 A 1092 1020 58.57      
8 A 784 732 41.62      
9 A 461 431 113.86      

Unscaled Zero Point Vibrational Energy (zpe) 8524.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7965.1 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 MP2=FULL/6-31G**
ABC
6.40625 0.99343 0.87337

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.686 0.029 -0.081
O2 0.672 -0.125 0.030
H3 -1.219 -0.884 0.119
H4 -1.120 0.971 0.223
H5 1.085 0.736 -0.092

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37111.07601.08081.9073
O21.37112.03952.10880.9626
H31.07602.03951.86072.8246
H41.08082.10881.86072.2395
H51.90730.96262.82462.2395

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 108.355 O2 C1 H3 112.344
O2 C1 H4 118.162 H3 C1 H4 119.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability