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

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-114.917469
Energy at 298.15K-114.919976
HF Energy-114.462684
Nuclear repulsion energy35.364955
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(T)=FULL/cc-pVTZ
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 3879 3712        
2 A 3290 3149        
3 A 3171 3034        
4 A 1511 1446        
5 A 1386 1326        
6 A 1217 1164        
7 A 1068 1022        
8 A 589 563        
9 A 426 408        

Unscaled Zero Point Vibrational Energy (zpe) 8268.3 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 7911.9 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(T)=FULL/cc-pVTZ
ABC
6.47529 1.00040 0.87442

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.684 0.027 -0.063
O2 0.671 -0.125 0.022
H3 -1.231 -0.883 0.100
H4 -1.115 0.987 0.168
H5 1.078 0.739 -0.061

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36611.07401.07731.9001
O21.36612.04882.10890.9588
H31.07402.04881.87422.8260
H41.07732.10891.87422.2185
H51.90010.95882.82602.2185

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 108.354 O2 C1 H3 113.670
O2 C1 H4 118.860 H3 C1 H4 121.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability