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

using model chemistry: QCISD/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 QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-114.884887
Energy at 298.15K-114.887403
HF Energy-114.465612
Nuclear repulsion energy35.303470
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 QCISD/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 3881 3735 61.35      
2 A 3296 3172 8.99      
3 A 3157 3039 18.95      
4 A 1504 1447 10.08      
5 A 1382 1330 29.84      
6 A 1212 1166 101.72      
7 A 1069 1029 44.92      
8 A 614 590 71.83      
9 A 421 405 63.54      

Unscaled Zero Point Vibrational Energy (zpe) 8266.8 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 7956.0 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 QCISD/aug-cc-pVTZ
ABC
6.44916 0.99676 0.87186

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.685 0.027 -0.066
O2 -0.671 -0.125 0.022
H3 1.233 -0.884 0.107
H4 1.114 0.990 0.174
H5 -1.089 0.734 -0.061

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36781.07781.08131.9100
O21.36782.05162.11080.9591
H31.07782.05161.87962.8355
H41.08132.11081.87962.2310
H51.91000.95912.83552.2310

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 109.074 O2 C1 H3 113.522
O2 C1 H4 118.593 H3 C1 H4 121.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability