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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-115.025519
Energy at 298.15K-115.028027
HF Energy-114.889515
Nuclear repulsion energy35.371074
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 B2PLYP=FULL/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 3860 3689 59.80      
2 A 3301 3155 12.91      
3 A 3163 3023 20.07      
4 A 1505 1438 7.29      
5 A 1376 1315 29.59      
6 A 1214 1161 93.51      
7 A 1067 1020 48.76      
8 A 585 559 89.11      
9 A 431 412 56.60      

Unscaled Zero Point Vibrational Energy (zpe) 8250.4 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 7885.7 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 B2PLYP=FULL/cc-pVTZ
ABC
6.48543 1.00100 0.87502

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.684 0.027 -0.064
O2 -0.670 -0.125 0.021
H3 1.230 -0.883 0.103
H4 1.116 0.988 0.166
H5 -1.089 0.734 -0.057

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36441.07471.07831.9085
O21.36442.04712.10900.9597
H31.07472.04711.87552.8321
H41.07832.10901.87552.2305
H51.90850.95972.83212.2305

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 109.162 O2 C1 H3 113.595
O2 C1 H4 118.933 H3 C1 H4 121.169
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability