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

using model chemistry: MP4/aug-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 MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-139.627027
Energy at 298.15K-139.629152
HF Energy-139.169431
Nuclear repulsion energy54.195821
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 MP4/6-31G*
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' 3741 3654        
2 A' 3188 3114        
3 A' 1804 1762        
4 A' 1407 1375        
5 A' 1040 1016        
6 A' 932 910        
7 A' 639 624        
8 A' 320 312        
9 A" 3268 3193        
10 A" 816 797        
11 A" 640 625        
12 A" 321 314        

Unscaled Zero Point Vibrational Energy (zpe) 9057.6 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 8848.3 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/aug-cc-pVDZ
ABC
6.75177 0.26252 0.25844

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.411 0.000
B2 0.040 0.001 0.000
O3 0.040 -1.340 0.000
H4 0.040 1.985 0.933
H5 0.040 1.985 -0.933
H6 -0.849 -1.725 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.40972.75111.09541.09543.2598
B21.40971.34142.19202.19201.9421
O32.75111.34143.45343.45340.9690
H41.09542.19203.45341.86613.9276
H51.09542.19203.45341.86613.9276
H63.25981.94210.96903.92763.9276

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 121.593
B2 C1 H5 121.593 B2 O3 H6 113.416
H4 C1 H5 116.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability