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: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-139.595560
Energy at 298.15K-139.597676
HF Energy-139.158927
Nuclear repulsion energy54.306839
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 MP4/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' 3817 3691        
2 A' 3183 3078        
3 A' 1774 1716        
4 A' 1347 1303        
5 A' 1051 1016        
6 A' 917 887        
7 A' 611 591        
8 A' 328 318        
9 A" 3278 3169        
10 A" 792 766        
11 A" 630 609        
12 A" 312 302        

Unscaled Zero Point Vibrational Energy (zpe) 9020.4 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 8721.8 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 MP4/cc-pVDZ
ABC
6.64156 0.26402 0.25997

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.407 0.000
B2 0.041 -0.001 0.000
O3 0.041 -1.339 0.000
H4 0.041 1.978 0.936
H5 0.041 1.978 -0.936
H6 -0.865 -1.684 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.40852.74561.09641.09643.2215
B21.40851.33722.18972.18971.9115
O32.74561.33723.44623.44620.9701
H41.09642.18973.44621.87193.8873
H51.09642.18973.44621.87193.8873
H63.22151.91150.97013.88733.8873

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 121.392
B2 C1 H5 121.392 B2 O3 H6 110.878
H4 C1 H5 117.216
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability