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

using model chemistry: QCISD/TZVP

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/TZVP
 hartrees
Energy at 0K-114.813068
Energy at 298.15K-114.815656
HF Energy-114.459714
Nuclear repulsion energy35.248901
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/TZVP
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 3884 3710 47.52      
2 A 3307 3159 15.68      
3 A 3164 3023 22.70      
4 A 1526 1458 12.12      
5 A 1394 1332 26.28      
6 A 1208 1154 92.03      
7 A 1084 1036 51.52      
8 A 713 681 51.92      
9 A 444 425 99.77      

Unscaled Zero Point Vibrational Energy (zpe) 8362.2 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 7988.4 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 QCISD/TZVP
ABC
6.39426 0.99339 0.87122

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.686 0.028 -0.075
O2 -0.672 -0.125 0.028
H3 1.229 -0.886 0.107
H4 1.115 0.982 0.207
H5 -1.084 0.735 -0.092

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37111.07891.08331.9059
O21.37112.04932.11030.9610
H31.07892.04931.87492.8312
H41.08332.11031.87492.2327
H51.90590.96102.83122.2327

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 108.339 O2 C1 H3 112.994
O2 C1 H4 118.116 H3 C1 H4 120.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability