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

using model chemistry: MP2=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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-114.785937
Energy at 298.15K-114.788573
HF Energy-114.436784
Nuclear repulsion energy35.347941
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/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 3879 3673 44.16      
2 A 3331 3155 18.35      
3 A 3175 3007 27.84      
4 A 1537 1455 8.95      
5 A 1410 1335 37.14      
6 A 1238 1172 109.32      
7 A 1104 1045 51.78      
8 A 742 703 64.83      
9 A 485 459 116.94      

Unscaled Zero Point Vibrational Energy (zpe) 8449.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8002.4 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/6-311G*
ABC
6.40945 1.00012 0.87758

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.684 0.029 -0.079
O2 -0.668 -0.124 0.029
H3 1.219 -0.888 0.116
H4 1.119 0.979 0.213
H5 -1.091 0.729 -0.087

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36491.07941.08491.9079
O21.36492.03802.10820.9589
H31.07942.03801.87212.8271
H41.08492.10821.87212.2443
H51.90790.95892.82712.2443

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 109.121 O2 C1 H3 112.453
O2 C1 H4 118.314 H3 C1 H4 119.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability