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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-190.401440
Energy at 298.15K-190.406764
HF Energy-189.898691
Nuclear repulsion energy81.478622
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 MP3/6-31G*
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 3806 3572 21.13      
2 A 3111 2920 56.52      
3 A 1599 1501 1.49      
4 A 1445 1356 5.71      
5 A 1249 1173 0.74      
6 A 1090 1023 114.83      
7 A 590 553 107.03      
8 A 420 394 40.69      
9 B 3805 3571 34.22      
10 B 3166 2971 56.93      
11 B 1503 1410 96.43      
12 B 1424 1337 24.79      
13 B 1155 1084 207.45      
14 B 1046 982 26.52      
15 B 412 386 215.55      

Unscaled Zero Point Vibrational Energy (zpe) 12909.2 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 12116.5 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 MP3/6-31G*
ABC
1.37837 0.34310 0.30264

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.536
O2 0.000 1.167 -0.247
O3 0.000 -1.167 -0.247
H4 -0.892 -0.076 1.166
H5 0.892 0.076 1.166
H6 -0.802 1.141 -0.793
H7 0.802 -1.141 -0.793

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6 H7
C11.40571.40571.09491.09491.92631.9263
O21.40572.33482.08331.99620.96992.5042
O31.40572.33481.99622.08332.50420.9699
H41.09492.08331.99621.79002.30852.8001
H51.09491.99622.08331.79002.80012.3085
H61.92630.96992.50422.30852.80012.7895
H71.92632.50420.96992.80012.30852.7895

picture of methanediol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H6 106.923 C1 O3 H7 106.923
O2 C1 O3 112.294 O2 C1 H4 112.247
O2 C1 H5 105.257 O3 C1 H4 105.257
O3 C1 H5 112.247 H4 C1 H5 109.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability