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

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-139.583523
Energy at 298.15K-139.585690
HF Energy-139.159392
Nuclear repulsion energy54.430987
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/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' 3847 3644 139.22      
2 A' 3193 3024 4.36      
3 A' 1792 1698 311.74      
4 A' 1362 1290 1.03      
5 A' 1068 1011 145.33      
6 A' 929 880 16.86      
7 A' 637 603 67.25      
8 A' 340 322 12.88      
9 A" 3285 3111        
10 A" 803 761 36.83      
11 A" 632 599 81.65      
12 A" 322 305 1.18      

Unscaled Zero Point Vibrational Energy (zpe) 9104.5 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8624.7 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/cc-pVDZ
ABC
6.68264 0.26529 0.26119

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.404 0.000
B2 0.041 -0.001 0.000
O3 0.041 -1.335 0.000
H4 0.041 1.975 0.934
H5 0.041 1.975 -0.934
H6 -0.860 -1.689 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.40492.73821.09531.09533.2210
B21.40491.33332.18602.18601.9129
O32.73821.33333.43893.43890.9680
H41.09532.18603.43891.86893.8869
H51.09532.18603.43891.86893.8869
H63.22101.91290.96803.88693.8869

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 121.443
B2 C1 H5 121.443 B2 O3 H6 111.470
H4 C1 H5 117.114
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability