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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP3=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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-64.468152
Energy at 298.15K-64.469328
HF Energy-64.227371
Nuclear repulsion energy23.652897
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/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 3205 3014 9.13      
2 A1 2852 2682 18.73      
3 A1 1507 1417 37.98      
4 A1 1275 1199 4.09      
5 B1 736 692 70.72      
6 B1 602 566 2.04      
7 B2 3290 3093 1.40      
8 B2 924 869 41.15      
9 B2 412 387 1.43      

Unscaled Zero Point Vibrational Energy (zpe) 7400.8 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 6959.0 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/cc-pVDZ
ABC
9.70203 0.93521 0.85299

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=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 0.928 1.181
H4 0.000 -0.928 1.181
H5 0.000 0.000 -1.982

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39661.09531.09532.5827
B21.39662.18482.18481.1862
H31.09532.18481.85693.2973
H41.09532.18481.85693.2973
H52.58271.18623.29733.2973

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 122.043
B2 C1 H4 122.043 H4 C1 H3 115.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability