return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-114.847509
Energy at 298.15K-114.850115
HF Energy-114.447945
Nuclear repulsion energy35.242403
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/6-311G**
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 3900 3750        
2 A 3284 3158        
3 A 3139 3018        
4 A 1512 1454        
5 A 1397 1343        
6 A 1218 1171        
7 A 1080 1038        
8 A 720 692        
9 A 463 445        

Unscaled Zero Point Vibrational Energy (zpe) 8355.9 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 8034.2 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/6-311G**
ABC
6.33811 0.99493 0.87190

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.685 0.027 -0.078
O2 0.673 -0.125 0.028
H3 -1.226 -0.891 0.116
H4 -1.122 0.982 0.211
H5 1.067 0.743 -0.084

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37061.08361.08851.8923
O21.37062.04992.11660.9594
H31.08362.04991.87832.8227
H41.08852.11661.87832.2214
H51.89230.95942.82272.2214

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 107.295 O2 C1 H3 112.759
O2 C1 H4 118.338 H3 C1 H4 119.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability