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All results from a given calculation for CH2(OH)2 (methanediol)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-190.559413
Energy at 298.15K-190.564726
HF Energy-189.964848
Nuclear repulsion energy81.511090
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 MP4/6-311G**
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 3864 3747        
2 A 3051 2959        
3 A 1549 1502        
4 A 1429 1385        
5 A 1233 1196        
6 A 1058 1025        
7 A 586 568        
8 A 406 393        
9 B 3863 3746        
10 B 3104 3010        
11 B 1484 1439        
12 B 1395 1352        
13 B 1114 1080        
14 B 1042 1011        
15 B 409 397        

Unscaled Zero Point Vibrational Energy (zpe) 12792.9 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 12405.3 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 MP4/6-311G**
ABC
1.38199 0.34246 0.30225

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.535
O2 0.000 1.170 -0.248
O3 0.000 -1.170 -0.248
H4 -0.895 -0.078 1.166
H5 0.895 0.078 1.166
H6 -0.795 1.121 -0.787
H7 0.795 -1.121 -0.787

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6 H7
C11.40771.40771.09751.09751.90681.9068
O21.40772.34012.08711.99770.96202.4840
O31.40772.34011.99772.08712.48400.9620
H41.09752.08711.99771.79622.29352.7849
H51.09751.99772.08711.79622.78492.2935
H61.90680.96202.48402.29352.78492.7480
H71.90682.48400.96202.78492.29352.7480

picture of methanediol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H6 105.606 C1 O3 H7 105.606
O2 C1 O3 112.442 O2 C1 H4 112.248
O2 C1 H5 105.098 O3 C1 H4 105.098
O3 C1 H5 112.248 H4 C1 H5 109.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability