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All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-65.685651
Energy at 298.15K-65.689609
HF Energy-65.448629
Nuclear repulsion energy31.854622
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 MP2/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3198 2995 12.13      
2 A' 3092 2896 2.03      
3 A' 2682 2511 101.66      
4 A' 1541 1443 1.56      
5 A' 1389 1301 68.70      
6 A' 1313 1230 25.02      
7 A' 1133 1061 81.88      
8 A' 996 933 11.07      
9 A' 584 546 0.55      
10 A" 3252 3046 14.29      
11 A" 2761 2586 153.92      
12 A" 1500 1405 2.92      
13 A" 1106 1036 20.61      
14 A" 708 663 1.06      
15 A" 146 137 1.30      

Unscaled Zero Point Vibrational Energy (zpe) 12700.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 11893.8 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 MP2/6-31G**
ABC
3.23362 0.71652 0.65568

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.017 -0.686 0.000
B2 -0.017 0.875 0.000
H3 1.047 -0.961 0.000
H4 -0.449 -1.135 0.891
H5 -0.449 -1.135 -0.891
H6 0.017 1.487 -1.020
H7 0.017 1.487 1.020

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5 H6 H7
C11.56081.09831.08741.08742.40102.4010
B21.56082.12152.24052.24051.19021.1902
H31.09832.12151.74941.74942.84502.8450
H41.08742.24051.74941.78273.27812.6663
H51.08742.24051.74941.78272.66633.2781
H62.40101.19022.84503.27812.66632.0398
H72.40101.19022.84502.66633.27812.0398

picture of methylborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 H6 120.973 C1 B2 H7 120.973
B2 C1 H3 104.498 B2 C1 H4 114.378
B2 C1 H5 114.378 H3 C1 H4 106.332
H3 C1 H5 106.332 H4 C1 H5 110.106
H6 B2 H7 117.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability