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

using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-114.866345
Energy at 298.15K-114.868883
HF Energy-114.465563
Nuclear repulsion energy35.329749
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 MP2/aug-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 3856 3674 74.23      
2 A 3341 3184 6.28      
3 A 3192 3041 19.87      
4 A 1509 1438 9.44      
5 A 1368 1303 22.73      
6 A 1213 1156 117.60      
7 A 1068 1017 50.09      
8 A 630 600 72.74      
9 A 436 415 63.32      

Unscaled Zero Point Vibrational Energy (zpe) 8305.7 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 7914.5 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 MP2/aug-cc-pVTZ
ABC
6.45271 0.99894 0.87382

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.685 0.028 -0.067
O2 -0.670 -0.126 0.023
H3 1.229 -0.883 0.108
H4 1.114 0.987 0.177
H5 -1.089 0.736 -0.062

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36651.07531.07901.9099
O21.36652.04622.10830.9619
H31.07532.04621.87502.8323
H41.07902.10831.87502.2298
H51.90990.96192.83232.2298

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 108.980 O2 C1 H3 113.318
O2 C1 H4 118.638 H3 C1 H4 120.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability