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

using model chemistry: QCISD(TQ)/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(TQ)/cc-pVTZ
 hartrees
Energy at 0K-114.887992
Energy at 298.15K-114.890517
HF Energy-114.462523
Nuclear repulsion energy35.266544
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)/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 3862 3862        
2 A 3281 3281        
3 A 3141 3141        
4 A 1499 1499        
5 A 1384 1384        
6 A 1209 1209        
7 A 1064 1064        
8 A 617 617        
9 A 429 429        

Unscaled Zero Point Vibrational Energy (zpe) 8243.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8243.2 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(TQ)/cc-pVTZ
ABC
6.41899 0.99509 0.87031

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.685 0.027 -0.067
O2 0.673 -0.126 0.023
H3 -1.233 -0.886 0.108
H4 -1.118 0.988 0.178
H5 1.079 0.741 -0.063

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36981.07861.08241.9033
O21.36982.05342.11460.9603
H31.07862.05341.87912.8316
H41.08242.11461.87912.2239
H51.90330.96032.83162.2239

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 108.249 O2 C1 H3 113.465
O2 C1 H4 118.694 H3 C1 H4 120.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability