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All results from a given calculation for CH2BOH (hydroxy(methylene)borane)

using model chemistry: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-139.583647
Energy at 298.15K-139.585829
HF Energy-139.159884
Nuclear repulsion energy54.600362
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=FULL/cc-pVDZ
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' 3902 3669 149.86      
2 A' 3224 3032 6.10      
3 A' 1812 1704 336.21      
4 A' 1365 1283 1.16      
5 A' 1071 1007 152.43      
6 A' 942 886 16.28      
7 A' 636 598 70.83      
8 A' 353 332 13.54      
9 A" 3317 3119 0.12      
10 A" 804 756 40.88      
11 A" 629 591 82.43      
12 A" 322 302 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 9188.1 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 8639.6 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=FULL/cc-pVDZ
ABC
6.72681 0.26695 0.26280

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.399 0.000
B2 0.041 -0.002 0.000
O3 0.041 -1.330 0.000
H4 0.041 1.969 0.932
H5 0.041 1.969 -0.932
H6 -0.855 -1.688 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.40102.72941.09261.09263.2143
B21.40101.32842.18022.18021.9092
O32.72941.32843.42843.42840.9645
H41.09262.18023.42841.86463.8786
H51.09262.18023.42841.86463.8786
H63.21431.90920.96453.87863.8786

picture of hydroxy(methylene)borane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 O3 180.000 B2 C1 H4 121.431
B2 C1 H5 121.431 B2 O3 H6 111.762
H4 C1 H5 117.138
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability