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All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: MP4=FULL/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-65.836044
Energy at 298.15K-65.840028
HF Energy-65.466758
Nuclear repulsion energy31.901044
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/aug-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' 3091 2996        
2 A' 2983 2891        
3 A' 2602 2522        
4 A' 1495 1449        
5 A' 1337 1296        
6 A' 1270 1231        
7 A' 1093 1059        
8 A' 980 950        
9 A' 540 523        
10 A" 3137 3040        
11 A" 2673 2591        
12 A" 1446 1402        
13 A" 1074 1041        
14 A" 680 660        
15 A" 193 187        

Unscaled Zero Point Vibrational Energy (zpe) 12297.4 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 11919.8 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 MP4=FULL/aug-cc-pVTZ
ABC
3.22626 0.72170 0.65946

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.020 -0.683 0.000
B2 -0.020 0.872 0.000
H3 1.054 -0.933 0.000
H4 -0.436 -1.144 0.894
H5 -0.436 -1.144 -0.894
H6 0.016 1.480 -1.022
H7 0.016 1.480 1.022

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5 H6 H7
C11.55481.10251.08831.08832.39262.3926
B21.55482.09972.24362.24361.18961.1896
H31.10252.09971.75041.75042.81812.8181
H41.08832.24361.75041.78793.27992.6654
H51.08832.24361.75041.78792.66543.2799
H62.39261.18962.81813.27992.66542.0434
H72.39261.18962.81812.66543.27992.0434

picture of methylborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 H6 120.754 C1 B2 H7 120.754
B2 C1 H3 103.075 B2 C1 H4 115.035
B2 C1 H5 115.035 H3 C1 H4 106.062
H3 C1 H5 106.062 H4 C1 H5 110.458
H6 B2 H7 118.373
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability