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

using model chemistry: QCISD(TQ)/6-31+G**

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(TQ)/6-31+G**
 hartrees
Energy at 0K-114.765358
Energy at 298.15K-114.767941
HF Energy-114.424394
Nuclear repulsion energy35.089975
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(TQ)/6-31+G**
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 3880 3880        
2 A 3333 3333        
3 A 3186 3186        
4 A 1520 1520        
5 A 1374 1374        
6 A 1197 1197        
7 A 1066 1066        
8 A 717 717        
9 A 448 448        

Unscaled Zero Point Vibrational Energy (zpe) 8360.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8360.1 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(TQ)/6-31+G**
ABC
6.37883 0.98205 0.86261

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.692 0.029 -0.076
O2 0.675 -0.125 0.029
H3 -1.229 -0.889 0.109
H4 -1.120 0.983 0.211
H5 1.099 0.733 -0.092

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37921.07951.08391.9243
O21.37922.05272.11710.9649
H31.07952.05271.87712.8444
H41.08392.11711.87712.2540
H51.92430.96492.84442.2540

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 109.075 O2 C1 H3 112.635
O2 C1 H4 118.035 H3 C1 H4 120.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability