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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-114.560978
Energy at 298.15K-114.563545
HF Energy-114.361224
Nuclear repulsion energy34.455186
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 3682 3498 25.56      
2 A 3352 3185 21.99      
3 A 3182 3023 21.46      
4 A 1534 1458 7.30      
5 A 1378 1309 30.52      
6 A 1126 1070 54.93      
7 A 1064 1011 105.11      
8 A 718 682 62.49      
9 A 440 418 152.63      

Unscaled Zero Point Vibrational Energy (zpe) 8237.9 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 7826.8 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
6.38833 0.93498 0.82611

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 0.712 0.031 -0.074
O2 -0.688 -0.124 0.031
H3 1.236 -0.899 0.097
H4 1.157 0.981 0.211
H5 -1.159 0.722 -0.105

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.41221.08111.08781.9944
O21.41222.07542.15840.9773
H31.08112.07541.88572.8989
H41.08782.15841.88572.3518
H51.99440.97732.89892.3518

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 111.873 O2 C1 H3 112.010
O2 C1 H4 118.815 H3 C1 H4 120.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability