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: CCSD=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-114.968567
Energy at 298.15K-114.971074
HF Energy-114.472506
Nuclear repulsion energy35.520437
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 CCSD=FULL/cc-pVQZ
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 3925 3925 65.06      
2 A 3321 3321 9.10      
3 A 3182 3182 17.57      
4 A 1520 1520 9.72      
5 A 1394 1394 31.53      
6 A 1237 1237 101.42      
7 A 1080 1080 45.94      
8 A 594 594 80.00      
9 A 420 420 62.50      

Unscaled Zero Point Vibrational Energy (zpe) 8336.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8336.5 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 CCSD=FULL/cc-pVQZ
ABC
6.52943 1.00981 0.88256

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVQZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.680 0.027 -0.063
O2 -0.667 -0.125 0.022
H3 1.230 -0.880 0.100
H4 1.109 0.987 0.167
H5 -1.085 0.728 -0.061

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.35791.07321.07671.8992
O21.35792.04272.10060.9537
H31.07322.04271.87222.8233
H41.07672.10061.87222.2216
H51.89920.95372.82332.2216

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 109.245 O2 C1 H3 113.826
O2 C1 H4 118.818 H3 C1 H4 121.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability