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

using model chemistry: CCSD/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-139.611592
Energy at 298.15K-139.613772
HF Energy-139.170014
Nuclear repulsion energy54.355602
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/aug-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' 3841 3700 143.64      
2 A' 3174 3058 4.98      
3 A' 1764 1700 368.60      
4 A' 1364 1314 1.08      
5 A' 1047 1009 151.26      
6 A' 917 883 19.08      
7 A' 648 624 70.00      
8 A' 354 341 14.40      
9 A" 3263 3144 0.06      
10 A" 802 773 28.25      
11 A" 606 583 81.85      
12 A" 329 317 2.10      

Unscaled Zero Point Vibrational Energy (zpe) 9054.1 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 8722.7 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/aug-cc-pVDZ
ABC
6.79172 0.26413 0.26000

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.407 0.000
B2 0.040 0.001 0.000
O3 0.040 -1.335 0.000
H4 0.040 1.980 0.931
H5 0.040 1.980 -0.931
H6 -0.844 -1.724 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.40552.74221.09371.09373.2533
B21.40551.33662.18712.18711.9387
O32.74221.33663.44393.44390.9660
H41.09372.18713.44391.86263.9205
H51.09372.18713.44391.86263.9205
H63.25331.93870.96603.92053.9205

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 121.619
B2 C1 H5 121.619 B2 O3 H6 113.719
H4 C1 H5 116.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability