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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-114.813586
Energy at 298.15K-114.816169
HF Energy-114.427064
Nuclear repulsion energy35.305031
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(2df,p)
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 3912 3706 50.34      
2 A 3311 3137 15.08      
3 A 3172 3005 17.97      
4 A 1514 1434 8.81      
5 A 1403 1329 34.29      
6 A 1224 1160 79.37      
7 A 1085 1028 46.02      
8 A 710 672 48.74      
9 A 443 420 88.53      

Unscaled Zero Point Vibrational Energy (zpe) 8386.2 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7945.1 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 QCISD/6-31G(2df,p)
ABC
6.39674 0.99727 0.87441

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.684 0.028 -0.077
O2 -0.671 -0.125 0.027
H3 1.227 -0.886 0.120
H4 1.117 0.981 0.206
H5 -1.079 0.736 -0.076

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36791.08091.08461.9001
O21.36792.04712.11030.9580
H31.08092.04711.87252.8259
H41.08462.11031.87252.2277
H51.90010.95802.82592.2277

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 108.266 O2 C1 H3 112.906
O2 C1 H4 118.282 H3 C1 H4 119.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability