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

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

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/6-31+G**
 hartrees
Energy at 0K-114.758342
Energy at 298.15K-114.760927
HF Energy-114.424560
Nuclear repulsion energy35.129391
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/6-31+G**
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 3907 3694 53.24      
2 A 3347 3164 14.85      
3 A 3200 3025 24.90      
4 A 1528 1445 12.80      
5 A 1379 1304 28.41      
6 A 1204 1138 101.05      
7 A 1073 1015 53.16      
8 A 724 684 55.06      
9 A 444 420 110.72      

Unscaled Zero Point Vibrational Energy (zpe) 8402.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 7944.0 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/6-31+G**
ABC
6.39856 0.98389 0.86450

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.691 0.029 -0.077
O2 -0.674 -0.125 0.029
H3 1.228 -0.887 0.111
H4 1.118 0.982 0.211
H5 -1.101 0.730 -0.092

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37761.07851.08291.9244
O21.37762.05052.11410.9632
H31.07852.05051.87482.8427
H41.08292.11411.87482.2541
H51.92440.96322.84272.2541

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 109.310 O2 C1 H3 112.635
O2 C1 H4 117.960 H3 C1 H4 120.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability