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: CCD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCD/3-21G
 hartrees
Energy at 0K-113.981598
Energy at 298.15K-113.984150
HF Energy-113.772553
Nuclear repulsion energy34.401801
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 CCD/3-21G
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 3544 3446 5.02      
2 A 3259 3169 24.68      
3 A 3115 3028 18.17      
4 A 1540 1498 7.01      
5 A 1405 1366 36.92      
6 A 1133 1101 37.19      
7 A 1066 1037 92.41      
8 A 697 678 56.69      
9 A 426 414 132.38      

Unscaled Zero Point Vibrational Energy (zpe) 8092.6 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 7868.4 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 CCD/3-21G
ABC
6.31078 0.93599 0.82611

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.708 0.031 -0.075
O2 -0.691 -0.125 0.033
H3 1.241 -0.900 0.086
H4 1.171 0.973 0.218
H5 -1.132 0.747 -0.119

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.41131.08421.09011.9752
O21.41132.08202.16930.9891
H31.08422.08201.87872.8959
H41.09012.16931.87872.3385
H51.97520.98912.89592.3385

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 109.479 O2 C1 H3 112.423
O2 C1 H4 119.722 H3 C1 H4 119.544
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability