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

using model chemistry: MP4=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-113.990184
Energy at 298.15K-113.992762
HF Energy-113.772129
Nuclear repulsion energy34.290987
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/3-21G
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 3497 3423        
2 A 3254 3185        
3 A 3102 3036        
4 A 1535 1503        
5 A 1392 1363        
6 A 1118 1095        
7 A 1057 1035        
8 A 724 708        
9 A 447 437        

Unscaled Zero Point Vibrational Energy (zpe) 8063.0 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7892.1 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 MP4=FULL/3-21G
ABC
6.26454 0.92945 0.82079

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.711 0.030 -0.077
O2 0.694 -0.126 0.032
H3 -1.239 -0.901 0.095
H4 -1.174 0.971 0.225
H5 1.129 0.755 -0.114

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.41801.08451.09101.9775
O21.41802.08342.17460.9927
H31.08452.08341.87812.8966
H41.09102.17461.87812.3372
H51.97750.99272.89662.3372

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 108.956 O2 C1 H3 112.031
O2 C1 H4 119.590 H3 C1 H4 119.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability