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

using model chemistry: MP2=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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-114.884059
Energy at 298.15K-114.886595
HF Energy-114.462829
Nuclear repulsion energy35.478284
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=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 3899 3701 70.69      
2 A 3350 3181 8.86      
3 A 3219 3056 19.37      
4 A 1531 1453 8.28      
5 A 1385 1315 23.34      
6 A 1236 1173 103.78      
7 A 1079 1024 51.95      
8 A 617 586 79.86      
9 A 436 414 63.49      

Unscaled Zero Point Vibrational Energy (zpe) 8375.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7951.6 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=FULL/cc-pVTZ
ABC
6.51213 1.00751 0.88088

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.682 0.028 -0.065
O2 0.669 -0.125 0.026
H3 -1.225 -0.882 0.089
H4 -1.111 0.981 0.181
H5 1.080 0.735 -0.085

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36281.07011.07351.8987
O21.36282.04022.10140.9592
H31.07012.04021.86792.8203
H41.07352.10141.86792.2211
H51.89870.95922.82032.2211

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 108.461 O2 C1 H3 113.433
O2 C1 H4 118.730 H3 C1 H4 121.240
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability