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 CH3BO (Borane, methyloxo-)

using model chemistry: MP4=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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-139.657965
Energy at 298.15K-139.660484
HF Energy-139.222243
Nuclear repulsion energy53.770029
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/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 3079 2961        
2 A1 1951 1876        
3 A1 1395 1342        
4 A1 816 784        
5 E 3166 3045        
5 E 3166 3045        
6 E 1513 1455        
6 E 1513 1455        
7 E 949 912        
7 E 949 912        
8 E 353 339        
8 E 353 339        

Unscaled Zero Point Vibrational Energy (zpe) 9601.7 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9233.0 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 MP4=FULL/6-31G*
ABC
5.29462 0.25967 0.25967

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.305
B2 0.000 0.000 0.238
O3 0.000 0.000 1.464
H4 0.000 1.026 -1.690
H5 0.889 -0.513 -1.690
H6 -0.889 -0.513 -1.690

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.54312.76941.09581.09581.0958
B21.54311.22632.18352.18352.1835
O32.76941.22633.31643.31643.3164
H41.09582.18353.31641.77741.7774
H51.09582.18353.31641.77741.7774
H61.09582.18353.31641.77741.7774

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 110.528
B2 C1 H5 110.528 B2 C1 H6 110.528
H4 C1 H5 108.394 H4 C1 H6 108.394
H5 C1 H6 108.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability