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

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-22.992747
Energy at 298.15K-22.995314
HF Energy-22.819486
Nuclear repulsion energy20.623532
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/CEP-31G
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 3723 3597 23.89      
2 A 3326 3214 40.06      
3 A 3148 3042 48.82      
4 A 1481 1431 9.16      
5 A 1336 1291 29.58      
6 A 1095 1058 77.72      
7 A 1038 1003 96.90      
8 A 753 728 69.39      
9 A 439 424 165.39      

Unscaled Zero Point Vibrational Energy (zpe) 8168.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7893.3 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/CEP-31G
ABC
6.18650 0.90841 0.80454

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.726 0.040 -0.103
O2 0.687 -0.160 0.041
H3 -1.278 -0.888 0.080
H4 -1.139 1.017 0.201
H5 1.196 0.670 -0.116

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.43491.09521.10262.0222
O21.43492.09602.17840.9855
H31.09522.09601.91332.9295
H41.10262.17841.91332.3815
H52.02220.98552.92952.3815

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 111.994 O2 C1 H3 111.163
O2 C1 H4 117.700 H3 C1 H4 121.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability