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: MP3=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-311G**
 hartrees
Energy at 0K-139.685351
Energy at 298.15K-139.687562
HF Energy-139.189346
Nuclear repulsion energy55.030970
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 MP3=FULL/6-311G**
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' 3957 3957 147.39      
2 A' 3214 3214 6.34      
3 A' 1831 1831 354.86      
4 A' 1383 1383 2.48      
5 A' 1083 1083 163.46      
6 A' 954 954 15.04      
7 A' 640 640 84.76      
8 A' 368 368 15.73      
9 A" 3299 3299 0.00      
10 A" 798 798 49.64      
11 A" 629 629 86.72      
12 A" 327 327 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 9241.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9241.0 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 MP3=FULL/6-311G**
ABC
6.87914 0.27111 0.26690

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.388 0.000
B2 0.040 -0.000 0.000
O3 0.040 -1.319 0.000
H4 0.040 1.956 0.923
H5 0.040 1.956 -0.923
H6 -0.845 -1.685 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38842.70731.08321.08323.1976
B21.38841.31892.16262.16261.9026
O32.70731.31893.40233.40230.9573
H41.08322.16263.40231.84503.8583
H51.08322.16263.40231.84503.8583
H63.19761.90260.95733.85833.8583

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 121.603
B2 C1 H5 121.603 B2 O3 H6 112.447
H4 C1 H5 116.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability