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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-115.069662
Energy at 298.15K-115.072233
HF Energy-115.069662
Nuclear repulsion energy35.200709
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 TPSSh/6-31G(2df,p)
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 3799 3666 36.80      
2 A 3248 3134 23.66      
3 A 3103 2994 25.10      
4 A 1490 1438 8.65      
5 A 1372 1324 28.84      
6 A 1202 1160 79.22      
7 A 1057 1020 48.29      
8 A 693 669 53.47      
9 A 448 432 80.92      

Unscaled Zero Point Vibrational Energy (zpe) 8205.5 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7918.3 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 TPSSh/6-31G(2df,p)
ABC
6.33609 0.99296 0.87050

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.684 0.030 -0.079
O2 0.670 -0.124 0.032
H3 -1.224 -0.893 0.105
H4 -1.128 0.978 0.222
H5 1.092 0.730 -0.107

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36721.08481.09001.9092
O21.36722.04582.11810.9631
H31.08482.04581.87682.8364
H41.09002.11811.87682.2585
H51.90920.96312.83642.2585

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 108.798 O2 C1 H3 112.593
O2 C1 H4 118.650 H3 C1 H4 119.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability