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=FULL/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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-139.786269
Energy at 298.15K-139.788415
HF Energy-139.206543
Nuclear repulsion energy54.936845
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=FULL/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' 3849 3707        
2 A' 3186 3068        
3 A' 1795 1729        
4 A' 1373 1323        
5 A' 1001 964        
6 A' 938 903        
7 A' 654 630        
8 A' 341 328        
9 A" 3252 3131        
10 A" 786 757        
11 A" 614 591        
12 A" 313 301        

Unscaled Zero Point Vibrational Energy (zpe) 9051.3 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8715.5 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=FULL/cc-pVTZ
ABC
6.94472 0.26990 0.26576

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.392 0.000
B2 0.040 0.002 0.000
O3 0.040 -1.321 0.000
H4 0.040 1.957 0.918
H5 0.040 1.957 -0.918
H6 -0.841 -1.707 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38962.71271.07821.07823.2216
B21.38961.32312.15972.15971.9230
O32.71271.32313.40413.40410.9620
H41.07822.15973.40411.83633.8788
H51.07822.15973.40411.83633.8788
H63.22161.92300.96203.87883.8788

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 121.618
B2 C1 H5 121.618 B2 O3 H6 113.667
H4 C1 H5 116.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability