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

using model chemistry: MP4=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-139.804840
Energy at 298.15K-139.806978
HF Energy-139.208522
Nuclear repulsion energy54.916857
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=FULL/aug-cc-pVTZ
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' 3846 3728        
2 A' 3172 3074        
3 A' 1785 1730        
4 A' 1362 1320        
5 A' 983 953        
6 A' 935 907        
7 A' 635 615        
8 A' 352 342        
9 A" 3232 3133        
10 A" 779 755        
11 A" 604 586        
12 A" 314 305        

Unscaled Zero Point Vibrational Energy (zpe) 8999.3 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 8723.0 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=FULL/aug-cc-pVTZ
ABC
6.97323 0.26969 0.26547

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.393 0.000
B2 0.040 0.002 0.000
O3 0.040 -1.320 0.000
H4 0.040 1.959 0.920
H5 0.040 1.959 -0.920
H6 -0.832 -1.725 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39042.71261.07991.07993.2374
B21.39041.32222.16172.16171.9349
O32.71261.32223.40503.40500.9613
H41.07992.16173.40501.83973.8956
H51.07992.16173.40501.83973.8956
H63.23741.93490.96133.89563.8956

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 121.598
B2 C1 H5 121.598 B2 O3 H6 114.930
H4 C1 H5 116.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability