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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-10.025225
Energy at 298.15K-10.026368
HF Energy-9.842466
Nuclear repulsion energy12.544543
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 MP2/CEP-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 3192 3030 7.96      
2 A1 2860 2716 31.43      
3 A1 1493 1418 57.10      
4 A1 1286 1221 1.73      
5 B1 733 696 102.90      
6 B1 590 560 28.37      
7 B2 3284 3118 0.31      
8 B2 942 895 43.44      
9 B2 397 377 6.52      

Unscaled Zero Point Vibrational Energy (zpe) 7389.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7015.1 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 MP2/CEP-31G*
ABC
9.63173 0.91547 0.83601

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.609
B2 0.000 0.000 -0.808
H3 0.000 0.932 1.187
H4 0.000 -0.932 1.187
H5 0.000 0.000 -1.990

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.41691.09671.09672.5989
B21.41692.20222.20221.1820
H31.09672.20221.86373.3111
H41.09672.20221.86373.3111
H52.59891.18203.31113.3111

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 121.827
B2 C1 H4 121.827 H4 C1 H3 116.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability