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

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-187.517682
Energy at 298.15K-187.522761
HF Energy-187.385687
Nuclear repulsion energy78.897068
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/STO-3G
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 3874 3378 16.77      
2 A 3323 2898 19.48      
3 A 1700 1483 1.96      
4 A 1619 1412 2.87      
5 A 1310 1142 0.23      
6 A 1103 962 23.42      
7 A 526 458 61.67      
8 A 402 350 22.43      
9 B 3877 3381 57.05      
10 B 3436 2996 9.62      
11 B 1646 1435 34.31      
12 B 1525 1330 22.75      
13 B 1218 1062 26.12      
14 B 1058 922 13.68      
15 B 378 329 101.46      

Unscaled Zero Point Vibrational Energy (zpe) 13497.3 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 11768.3 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 MP2/STO-3G
ABC
1.29817 0.32114 0.28412

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.550
O2 0.000 1.211 -0.258
O3 0.000 -1.211 -0.258
H4 -0.905 -0.077 1.204
H5 0.905 0.077 1.204
H6 -0.859 1.097 -0.789
H7 0.859 -1.097 -0.789

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6 H7
C11.45561.45561.11951.11951.93181.9318
O21.45562.42212.14842.05941.01642.5190
O31.45562.42212.05942.14842.51901.0164
H41.11952.14842.05941.81702.31302.8499
H51.11952.05942.14841.81702.84992.3130
H61.93181.01642.51902.31302.84992.7864
H71.93182.51901.01642.84992.31302.7864

picture of methanediol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H6 101.309 C1 O3 H7 101.309
O2 C1 O3 112.611 O2 C1 H4 112.434
O2 C1 H5 105.467 O3 C1 H4 105.467
O3 C1 H5 112.434 H4 C1 H5 108.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability