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: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-139.573003
Energy at 298.15K-139.575153
HF Energy-139.160992
Nuclear repulsion energy54.735814
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 MP2=FULL/6-31+G**
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' 3891 3654 177.95      
2 A' 3255 3057 8.22      
3 A' 1806 1696 405.00      
4 A' 1403 1318 0.93      
5 A' 984 924 175.51      
6 A' 940 883 11.18      
7 A' 619 582 107.57      
8 A' 350 329 20.21      
9 A" 3350 3146 0.61      
10 A" 811 762 59.65      
11 A" 614 577 103.49      
12 A" 329 309 1.09      

Unscaled Zero Point Vibrational Energy (zpe) 9176.1 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8618.2 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 MP2=FULL/6-31+G**
ABC
6.95215 0.26776 0.26363

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.398 0.000
B2 0.040 0.004 0.000
O3 0.040 -1.325 0.000
H4 0.040 1.963 0.920
H5 0.040 1.963 -0.920
H6 -0.836 -1.731 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39402.72291.07951.07953.2488
B21.39401.32892.16412.16411.9432
O32.72291.32893.41403.41400.9653
H41.07952.16413.41401.83983.9057
H51.07952.16413.41401.83983.9057
H63.24881.94320.96533.90573.9057

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 121.552
B2 C1 H5 121.552 B2 O3 H6 114.845
H4 C1 H5 116.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability