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

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-114.931047
Energy at 298.15K-114.933644
HF Energy-114.833733
Nuclear repulsion energy35.194619
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 B2PLYP=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 3790 3594 39.39      
2 A 3313 3142 25.01      
3 A 3166 3003 26.92      
4 A 1529 1450 10.63      
5 A 1395 1323 35.59      
6 A 1223 1160 88.04      
7 A 1085 1029 51.75      
8 A 727 689 54.13      
9 A 460 436 109.18      

Unscaled Zero Point Vibrational Energy (zpe) 8343.7 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 7913.1 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 B2PLYP=FULL/6-31G*
ABC
6.35334 0.99191 0.87073

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.684 0.030 -0.077
O2 0.669 -0.125 0.031
H3 -1.223 -0.890 0.104
H4 -1.126 0.978 0.217
H5 1.097 0.731 -0.103

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36641.08111.08681.9139
O21.36642.04242.11530.9659
H31.08112.04241.87372.8373
H41.08682.11531.87372.2591
H51.91390.96592.83732.2591

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 109.086 O2 C1 H3 112.600
O2 C1 H4 118.692 H3 C1 H4 119.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability