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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCSD/aug-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 CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-64.479322
Energy at 298.15K-64.480522
HF Energy-64.230224
Nuclear repulsion energy23.599512
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 CCSD/aug-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 3154 3039 6.48      
2 A1 2813 2710 18.93      
3 A1 1486 1431 43.43      
4 A1 1280 1233 2.92      
5 B1 733 706 73.67      
6 B1 600 578 1.42      
7 B2 3234 3116 0.10      
8 B2 918 884 33.42      
9 B2 437 421 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 7327.3 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 7059.1 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 CCSD/aug-cc-pVDZ
ABC
9.71876 0.92951 0.84837

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.602
B2 0.000 0.000 -0.799
H3 0.000 0.928 1.186
H4 0.000 -0.928 1.186
H5 0.000 0.000 -1.985

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40121.09651.09652.5871
B21.40122.19172.19171.1860
H31.09652.19171.85533.3046
H41.09652.19171.85533.3046
H52.58711.18603.30463.3046

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 122.217
B2 C1 H4 122.217 H4 C1 H3 115.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability