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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-64.510537
Energy at 298.15K-64.511688
HF Energy-64.247445
Nuclear repulsion energy23.898958
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/aug-cc-pVTZ
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 3174 3024 17.10      
2 A1 2867 2732 19.37      
3 A1 1493 1423 54.38      
4 A1 1276 1216 4.20      
5 B1 717 683 63.14      
6 B1 630 600 12.88      
7 B2 3253 3100 2.77      
8 B2 918 874 39.27      
9 B2 377 359 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 7351.7 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 7005.4 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/aug-cc-pVTZ
ABC
9.93127 0.95395 0.87035

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.594
B2 0.000 0.000 -0.789
H3 0.000 0.918 1.170
H4 0.000 -0.918 1.170
H5 0.000 0.000 -1.960

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38341.08341.08342.5542
B21.38342.16352.16351.1708
H31.08342.16351.83533.2618
H41.08342.16351.83533.2618
H52.55421.17083.26183.2618

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 122.108
B2 C1 H4 122.108 H4 C1 H3 115.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability