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

using model chemistry: MP3/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/cc-pVDZ
 hartrees
Energy at 0K-139.577198
Energy at 298.15K-139.579375
HF Energy-139.159781
Nuclear repulsion energy54.562601
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/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' 3899 3696 149.25      
2 A' 3218 3051 5.93      
3 A' 1810 1715 335.23      
4 A' 1363 1292 1.12      
5 A' 1072 1016 151.87      
6 A' 941 892 16.36      
7 A' 634 601 70.44      
8 A' 351 333 13.52      
9 A" 3311 3138 0.10      
10 A" 803 761 40.37      
11 A" 627 595 82.56      
12 A" 322 305 1.15      

Unscaled Zero Point Vibrational Energy (zpe) 9175.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8697.1 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/cc-pVDZ
ABC
6.71406 0.26658 0.26243

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.400 0.000
B2 0.041 -0.002 0.000
O3 0.041 -1.331 0.000
H4 0.041 1.971 0.933
H5 0.041 1.971 -0.933
H6 -0.856 -1.688 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.40212.73131.09361.09363.2156
B21.40211.32922.18192.18191.9095
O32.73131.32923.43093.43090.9650
H41.09362.18193.43091.86633.8804
H51.09362.18193.43091.86633.8804
H63.21561.90950.96503.88043.8804

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 121.426
B2 C1 H5 121.426 B2 O3 H6 111.690
H4 C1 H5 117.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability