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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-64.475001
Energy at 298.15K-64.476129
HF Energy-64.226953
Nuclear repulsion energy23.552011
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 MP4/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 3163 3058        
2 A1 2827 2733        
3 A1 1476 1427        
4 A1 1256 1215        
5 B1 714 690        
6 B1 565 547        
7 B2 3248 3141        
8 B2 913 883        
9 B2 399 386        

Unscaled Zero Point Vibrational Energy (zpe) 7280.5 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 7039.5 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 MP4/cc-pVDZ
ABC
9.63126 0.92674 0.84539

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.603
B2 0.000 0.000 -0.800
H3 0.000 0.932 1.186
H4 0.000 -0.932 1.186
H5 0.000 0.000 -1.989

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40361.09931.09932.5924
B21.40362.19452.19451.1888
H31.09932.19451.86373.3095
H41.09932.19451.86373.3095
H52.59241.18883.30953.3095

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 122.039
B2 C1 H4 122.039 H4 C1 H3 115.921
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability