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: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-114.724234
Energy at 298.15K-114.726861
HF Energy-114.418347
Nuclear repulsion energy35.236379
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 MP2/6-31G**
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 3915 3666 48.18      
2 A 3379 3164 22.32      
3 A 3223 3018 27.16      
4 A 1552 1454 13.03      
5 A 1394 1306 29.92      
6 A 1233 1155 95.86      
7 A 1090 1021 58.08      
8 A 786 736 41.19      
9 A 460 431 113.71      

Unscaled Zero Point Vibrational Energy (zpe) 8515.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 7974.5 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 MP2/6-31G**
ABC
6.39315 0.99165 0.87181

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.687 0.029 -0.082
O2 -0.672 -0.125 0.030
H3 1.220 -0.885 0.120
H4 1.121 0.972 0.224
H5 -1.085 0.737 -0.091

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37251.07701.08191.9086
O21.37252.04112.11060.9632
H31.07702.04111.86232.8265
H41.08192.11061.86232.2406
H51.90860.96322.82652.2406

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 108.324 O2 C1 H3 112.321
O2 C1 H4 118.140 H3 C1 H4 119.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability