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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-9.945485
Energy at 298.15K-9.946730
HF Energy-9.821768
Nuclear repulsion energy12.422383
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 3142 3036 2.70      
2 A1 2784 2690 37.40      
3 A1 1477 1427 55.39      
4 A1 1295 1252 1.05      
5 B1 770 744 154.85      
6 B1 622 601 1.19      
7 B2 3236 3127 6.36      
8 B2 954 922 51.01      
9 B2 464 449 5.86      

Unscaled Zero Point Vibrational Energy (zpe) 7372.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7123.7 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
9.57434 0.89238 0.81629

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 0.617
B2 0.000 0.000 -0.820
H3 0.000 0.935 1.203
H4 0.000 -0.935 1.203
H5 0.000 0.000 -2.009

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.43641.10331.10332.6262
B21.43642.22832.22831.1898
H31.10332.22831.86923.3458
H41.10332.22831.86923.3458
H52.62621.18983.34583.3458

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 122.104
B2 C1 H4 122.104 H4 C1 H3 115.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability