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

using model chemistry: MP4=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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-114.917045
Energy at 298.15K-114.919558
HF Energy-114.462663
Nuclear repulsion energy35.372177
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 MP4=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 3874 3730        
2 A 3306 3183        
3 A 3182 3064        
4 A 1514 1458        
5 A 1384 1332        
6 A 1217 1172        
7 A 1069 1029        
8 A 593 571        
9 A 430 414        

Unscaled Zero Point Vibrational Energy (zpe) 8283.8 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7976.5 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 MP4=FULL/cc-pVTZ
ABC
6.47782 1.00093 0.87486

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=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 -1.229 -0.883 0.100
H4 -1.115 0.986 0.168
H5 1.077 0.740 -0.061

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36581.07321.07671.8997
O21.36582.04732.10890.9594
H31.07322.04731.87292.8247
H41.07672.10891.87292.2181
H51.89970.95942.82472.2181

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 108.297 O2 C1 H3 113.615
O2 C1 H4 118.927 H3 C1 H4 121.184
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability