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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-64.444740
Energy at 298.15K-64.445881
HF Energy-64.227392
Nuclear repulsion energy23.659971
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=FULL/cc-pVDZ
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 3045 16.63      
2 A1 2866 2724 20.30      
3 A1 1495 1421 42.68      
4 A1 1262 1199 4.93      
5 B1 722 687 66.20      
6 B1 608 578 10.28      
7 B2 3295 3132 3.83      
8 B2 921 875 42.70      
9 B2 379 360 2.55      

Unscaled Zero Point Vibrational Energy (zpe) 7376.3 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 7010.5 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 MP2=FULL/cc-pVDZ
ABC
9.67263 0.93630 0.85366

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

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 -0.796
H3 0.000 0.930 1.179
H4 0.000 -0.930 1.179
H5 0.000 0.000 -1.981

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39641.09521.09522.5813
B21.39642.18302.18301.1849
H31.09522.18301.85973.2939
H41.09522.18301.85973.2939
H52.58131.18493.29393.2939

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 121.894
B2 C1 H4 121.894 H4 C1 H3 116.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability