return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD(T)=FULL/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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-114.769326
Energy at 298.15K-114.771918
HF Energy-114.423288
Nuclear repulsion energy35.052700
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)=FULL/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 3843 3685        
2 A 3271 3137        
3 A 3127 2999        
4 A 1490 1429        
5 A 1388 1331        
6 A 1213 1163        
7 A 1064 1020        
8 A 706 677        
9 A 458 439        

Unscaled Zero Point Vibrational Energy (zpe) 8280.0 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 7940.5 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)=FULL/cc-pVDZ
ABC
6.22537 0.98719 0.86403

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.686 0.027 -0.079
O2 0.676 -0.126 0.027
H3 -1.234 -0.899 0.123
H4 -1.130 0.990 0.211
H5 1.070 0.751 -0.077

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37501.09491.09951.8990
O21.37502.06322.13160.9668
H31.09492.06321.89372.8407
H41.09952.13161.89372.2317
H51.89900.96682.84072.2317

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 107.083 O2 C1 H3 112.812
O2 C1 H4 118.533 H3 C1 H4 119.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability