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

using model chemistry: CCSD(T)/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 CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-139.751282
Energy at 298.15K-139.753415
HF Energy-139.207999
Nuclear repulsion energy54.705309
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)/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' 3828 3713        
2 A' 3157 3062        
3 A' 1774 1720        
4 A' 1360 1319        
5 A' 1006 976        
6 A' 928 900        
7 A' 631 612        
8 A' 342 331        
9 A" 3239 3142        
10 A" 787 763        
11 A" 599 581        
12 A" 320 310        

Unscaled Zero Point Vibrational Energy (zpe) 8985.3 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 8714.9 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)/aug-cc-pVTZ
ABC
6.90632 0.26753 0.26338

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.398 0.000
B2 0.040 0.003 0.000
O3 0.040 -1.326 0.000
H4 0.040 1.965 0.923
H5 0.040 1.965 -0.923
H6 -0.839 -1.721 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39542.72451.08321.08323.2402
B21.39541.32912.16882.16881.9345
O32.72451.32913.41873.41870.9634
H41.08322.16883.41871.84553.9001
H51.08322.16883.41871.84553.9001
H63.24021.93450.96343.90013.9001

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 121.582
B2 C1 H5 121.582 B2 O3 H6 114.151
H4 C1 H5 116.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability