return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP3=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31G
 hartrees
Energy at 0K-64.357483
Energy at 298.15K-64.358722
HF Energy-64.199249
Nuclear repulsion energy23.647392
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 MP3=FULL/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 A1 3168 3168 4.33      
2 A1 2832 2832 24.56      
3 A1 1525 1525 40.07      
4 A1 1348 1348 0.76      
5 B1 815 815 106.61      
6 B1 541 541 0.88      
7 B2 3240 3240 0.65      
8 B2 955 955 54.83      
9 B2 492 492 1.14      

Unscaled Zero Point Vibrational Energy (zpe) 7457.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7457.5 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 MP3=FULL/6-31G
ABC
9.89453 0.93038 0.85042

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.600
B2 0.000 0.000 -0.800
H3 0.000 0.919 1.189
H4 0.000 -0.919 1.189
H5 0.000 0.000 -1.982

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40011.09161.09162.5821
B21.40012.19102.19101.1819
H31.09162.19101.83883.3012
H41.09162.19101.83883.3012
H52.58211.18193.30123.3012

picture of methyleneborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 H5 180.000 B2 C1 H3 122.627
B2 C1 H4 122.627 H4 C1 H3 114.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability