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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-114.797648
Energy at 298.15K-114.800176
HF Energy-114.434903
Nuclear repulsion energy34.876749
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(T)/aug-cc-pVDZ
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 3814 3729        
2 A 3270 3198        
3 A 3124 3055        
4 A 1467 1434        
5 A 1362 1332        
6 A 1165 1139        
7 A 1047 1024        
8 A 638 624        
9 A 430 420        

Unscaled Zero Point Vibrational Energy (zpe) 8158.3 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 7977.2 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(T)/aug-cc-pVDZ
ABC
6.25954 0.97272 0.85158

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.694 0.028 -0.072
O2 0.680 -0.126 0.025
H3 -1.241 -0.900 0.112
H4 -1.130 0.999 0.192
H5 1.095 0.742 -0.072

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38581.09291.09681.9259
O21.38582.07292.13730.9670
H31.09292.07291.90432.8612
H41.09682.13731.90432.2545
H51.92590.96702.86122.2545

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 108.568 O2 C1 H3 112.970
O2 C1 H4 118.375 H3 C1 H4 120.841
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability