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

using model chemistry: CCSD/aug-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 CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-114.883776
Energy at 298.15K-114.886291
HF Energy-114.465662
Nuclear repulsion energy35.332024
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 CCSD/aug-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 3889 3717 62.42      
2 A 3298 3153 8.80      
3 A 3160 3021 18.82      
4 A 1507 1440 11.05      
5 A 1384 1323 30.21      
6 A 1219 1165 106.93      
7 A 1071 1023 44.45      
8 A 610 583 73.01      
9 A 419 401 63.33      

Unscaled Zero Point Vibrational Energy (zpe) 8278.2 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 7912.3 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 CCSD/aug-cc-pVTZ
ABC
6.45923 0.99866 0.87333

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.684 0.027 -0.066
O2 -0.670 -0.125 0.022
H3 1.233 -0.884 0.105
H4 1.114 0.990 0.173
H5 -1.090 0.733 -0.061

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36611.07761.08101.9091
O21.36612.05082.10990.9587
H31.07762.05081.87932.8350
H41.08102.10991.87932.2312
H51.90910.95872.83502.2312

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 109.154 O2 C1 H3 113.596
O2 C1 H4 118.665 H3 C1 H4 121.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability