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/TZVP

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/TZVP
 hartrees
Energy at 0K-64.490457
Energy at 298.15K-64.491638
HF Energy-64.245093
Nuclear repulsion energy23.909612
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/TZVP
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 3204 2996 8.36      
2 A1 2884 2698 16.26      
3 A1 1523 1424 45.13      
4 A1 1301 1217 4.21      
5 B1 725 678 87.08      
6 B1 613 573 7.66      
7 B2 3280 3068 0.58      
8 B2 933 873 51.02      
9 B2 409 382 1.60      

Unscaled Zero Point Vibrational Energy (zpe) 7436.0 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6954.2 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/TZVP
ABC
9.97220 0.95426 0.87092

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.594
B2 0.000 0.000 -0.789
H3 0.000 0.916 1.171
H4 0.000 -0.916 1.171
H5 0.000 0.000 -1.960

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38271.08251.08252.5536
B21.38272.16342.16341.1709
H31.08252.16341.83163.2620
H41.08252.16341.83163.2620
H52.55361.17093.26203.2620

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 122.224
B2 C1 H4 122.224 H4 C1 H3 115.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability