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All results from a given calculation for CH3BO (Borane, methyloxo-)

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-139.657185
Energy at 298.15K-139.659750
HF Energy-139.229782
Nuclear repulsion energy54.325882
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3161 3161 0.00      
2 A1 2121 2121 186.41      
3 A1 1406 1406 14.23      
4 A1 839 839 0.22      
5 E 3256 3256 1.52      
5 E 3256 3256 1.52      
6 E 1528 1528 5.76      
6 E 1528 1528 5.76      
7 E 957 957 24.28      
7 E 957 957 24.28      
8 E 365 365 12.88      
8 E 365 365 12.88      

Unscaled Zero Point Vibrational Energy (zpe) 9870.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9870.0 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/6-31G**
ABC
5.37637 0.26448 0.26448

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.296
B2 0.000 0.000 0.242
O3 0.000 0.000 1.448
H4 0.000 1.018 -1.673
H5 0.882 -0.509 -1.673
H6 -0.882 -0.509 -1.673

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.53852.74441.08591.08591.0859
B21.53851.20592.16942.16942.1694
O32.74441.20593.28333.28333.2833
H41.08592.16943.28331.76381.7638
H51.08592.16943.28331.76381.7638
H61.08592.16943.28331.76381.7638

picture of Borane, methyloxo- 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 110.316
B2 C1 H5 110.316 B2 C1 H6 110.316
H4 C1 H5 108.613 H4 C1 H6 108.613
H5 C1 H6 108.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability