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All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: MP4/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/cc-pVTZ
 hartrees
Energy at 0K-65.795425
Energy at 298.15K-65.799387
HF Energy-65.466456
Nuclear repulsion energy31.786141
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-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' 3089 2994        
2 A' 2981 2889        
3 A' 2588 2509        
4 A' 1485 1439        
5 A' 1330 1289        
6 A' 1267 1228        
7 A' 1094 1061        
8 A' 973 943        
9 A' 553 536        
10 A" 3142 3045        
11 A" 2661 2579        
12 A" 1441 1396        
13 A" 1070 1037        
14 A" 683 662        
15 A" 174 169        

Unscaled Zero Point Vibrational Energy (zpe) 12265.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 11887.6 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-pVTZ
ABC
3.20990 0.71540 0.65376

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.019 -0.686 0.000
B2 -0.019 0.875 0.000
H3 1.054 -0.946 0.000
H4 -0.439 -1.145 0.896
H5 -0.439 -1.145 -0.896
H6 0.015 1.488 -1.025
H7 0.015 1.488 1.025

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5 H6 H7
C11.56171.10371.09051.09052.40452.4045
B21.56172.11382.24932.24931.19511.1951
H31.10372.11381.75251.75252.83832.8383
H41.09052.24931.75251.79163.29092.6750
H51.09052.24931.75251.79162.67503.2909
H62.40451.19512.83833.29092.67502.0507
H72.40451.19512.83832.67503.29092.0507

picture of methylborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 H6 120.859 C1 B2 H7 120.859
B2 C1 H3 103.608 B2 C1 H4 114.847
B2 C1 H5 114.847 H3 C1 H4 106.011
H3 C1 H5 106.011 H4 C1 H5 110.464
H6 B2 H7 118.176
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability