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

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-114.563035
Energy at 298.15K-114.565566
HF Energy-114.361649
Nuclear repulsion energy34.537102
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 CISD/6-31G
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 3742 3509 19.51      
2 A 3329 3122 22.71      
3 A 3171 2974 18.12      
4 A 1526 1431 8.04      
5 A 1390 1303 38.42      
6 A 1137 1066 68.35      
7 A 1067 1001 82.99      
8 A 677 634 64.85      
9 A 419 393 153.92      

Unscaled Zero Point Vibrational Energy (zpe) 8228.2 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 7716.4 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 CISD/6-31G
ABC
6.43072 0.93932 0.82948

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.709 0.031 -0.071
O2 -0.686 -0.123 0.030
H3 1.240 -0.899 0.089
H4 1.156 0.985 0.203
H5 -1.162 0.713 -0.108

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.40741.08221.08841.9920
O21.40742.07732.15610.9719
H31.08222.07731.88912.8993
H41.08842.15611.88912.3539
H51.99200.97192.89932.3539

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 112.404 O2 C1 H3 112.442
O2 C1 H4 118.955 H3 C1 H4 120.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability