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All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: MP4=FULL/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/cc-pVTZ
 hartrees
Energy at 0K-65.826362
Energy at 298.15K-65.830399
HF Energy-65.466408
Nuclear repulsion energy31.936584
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/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' 3101 2986        
2 A' 2984 2873        
3 A' 2611 2515        
4 A' 1497 1441        
5 A' 1337 1287        
6 A' 1272 1225        
7 A' 1101 1061        
8 A' 985 948        
9 A' 553 533        
10 A" 3146 3029        
11 A" 2689 2589        
12 A" 1452 1398        
13 A" 1080 1040        
14 A" 682 657        
15 A" 221 213        

Unscaled Zero Point Vibrational Energy (zpe) 12355.3 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 11896.9 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/cc-pVTZ
ABC
3.23395 0.72318 0.66077

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 0.871 0.000
H3 1.054 -0.926 0.000
H4 -0.433 -1.144 0.893
H5 -0.433 -1.144 -0.893
H6 0.017 1.478 -1.021
H7 0.017 1.478 1.021

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5 H6 H7
C11.55371.10131.08661.08662.39032.3903
B21.55372.09312.24222.24221.18831.1883
H31.10132.09311.74841.74842.80992.8099
H41.08662.24221.74841.78613.27742.6637
H51.08662.24221.74841.78612.66373.2774
H62.39031.18832.80993.27742.66372.0412
H72.39031.18832.80992.66373.27742.0412

picture of methylborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 H6 120.744 C1 B2 H7 120.744
B2 C1 H3 102.736 B2 C1 H4 115.112
B2 C1 H5 115.112 H3 C1 H4 106.086
H3 C1 H5 106.086 H4 C1 H5 110.547
H6 B2 H7 118.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability