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All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-65.837182
Energy at 298.15K-65.841164
HF Energy-65.466764
Nuclear repulsion energy31.889744
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 CCSD(T)=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' 3083 2971        
2 A' 2980 2872        
3 A' 2592 2498        
4 A' 1495 1441        
5 A' 1339 1290        
6 A' 1269 1223        
7 A' 1092 1052        
8 A' 979 943        
9 A' 543 523        
10 A" 3127 3013        
11 A" 2661 2564        
12 A" 1447 1394        
13 A" 1074 1035        
14 A" 681 656        
15 A" 191 184        

Unscaled Zero Point Vibrational Energy (zpe) 12276.1 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 11830.5 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
3.22284 0.72131 0.65909

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.019 -0.683 0.000
B2 -0.019 0.872 0.000
H3 1.054 -0.933 0.000
H4 -0.437 -1.143 0.894
H5 -0.437 -1.143 -0.894
H6 0.016 1.481 -1.022
H7 0.016 1.481 1.022

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5 H6 H7
C11.55521.10241.08881.08882.39402.3940
B21.55522.10042.24362.24361.19051.1905
H31.10242.10041.75151.75152.82002.8200
H41.08882.24361.75151.78873.28092.6660
H51.08882.24361.75151.78872.66603.2809
H62.39401.19052.82003.28092.66602.0444
H72.39401.19052.82002.66603.28092.0444

picture of methylborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 H6 120.781 C1 B2 H7 120.781
B2 C1 H3 103.107 B2 C1 H4 114.971
B2 C1 H5 114.971 H3 C1 H4 106.126
H3 C1 H5 106.126 H4 C1 H5 110.455
H6 B2 H7 118.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability