return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-139.871725
Energy at 298.15K-139.873859
HF Energy-139.217320
Nuclear repulsion energy55.054857
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 CCSD(T)=FULL/cc-pVQZ
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' 3861 3729        
2 A' 3177 3068        
3 A' 1798 1737        
4 A' 1364 1317        
5 A' 1008 974        
6 A' 942 909        
7 A' 649 626        
8 A' 345 333        
9 A" 3259 3146        
10 A" 781 754        
11 A" 594 574        
12 A" 314 303        

Unscaled Zero Point Vibrational Energy (zpe) 9045.7 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 8734.5 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 CCSD(T)=FULL/cc-pVQZ
ABC
6.98917 0.27115 0.26691

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.388 0.000
B2 0.040 0.002 0.000
O3 0.040 -1.317 0.000
H4 0.040 1.955 0.918
H5 0.040 1.955 -0.918
H6 -0.832 -1.716 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38632.70511.07911.07913.2245
B21.38631.31882.15812.15811.9266
O32.70511.31883.39823.39820.9587
H41.07912.15813.39821.83673.8833
H51.07912.15813.39821.83673.8833
H63.22451.92660.95873.88333.8833

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 121.673
B2 C1 H5 121.673 B2 O3 H6 114.622
H4 C1 H5 116.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability