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

using model chemistry: MP3/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 MP3/cc-pVDZ
 hartrees
Energy at 0K-114.750621
Energy at 298.15K-114.753217
HF Energy-114.423767
Nuclear repulsion energy35.210145
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 MP3/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 3924 3719 54.00      
2 A 3312 3139 20.48      
3 A 3168 3002 24.35      
4 A 1514 1436 17.37      
5 A 1407 1334 33.68      
6 A 1247 1182 101.46      
7 A 1081 1025 40.51      
8 A 714 677 47.54      
9 A 450 427 91.42      

Unscaled Zero Point Vibrational Energy (zpe) 8408.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7970.1 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 MP3/cc-pVDZ
ABC
6.28724 0.99636 0.87190

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.682 0.028 -0.078
O2 -0.672 -0.125 0.027
H3 1.234 -0.895 0.118
H4 1.126 0.989 0.208
H5 -1.073 0.743 -0.080

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36701.09261.09711.8954
O21.36702.05792.12360.9624
H31.09262.05791.88902.8364
H41.09712.12361.88902.2317
H51.89540.96242.83642.2317

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 107.647 O2 C1 H3 113.112
O2 C1 H4 118.633 H3 C1 H4 119.232
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability