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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2/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/cc-pVTZ
 hartrees
Energy at 0K-64.506072
Energy at 298.15K-64.507222
HF Energy-64.246688
Nuclear repulsion energy23.914878
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/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 3182 3021 18.66      
2 A1 2869 2724 19.12      
3 A1 1498 1422 50.03      
4 A1 1280 1216 5.01      
5 B1 724 687 70.53      
6 B1 627 596 10.05      
7 B2 3262 3097 3.48      
8 B2 917 870 43.29      
9 B2 374 355 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 7366.1 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6994.1 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 MP2/cc-pVTZ
ABC
9.93886 0.95525 0.87149

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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 0.917 1.169
H4 0.000 -0.917 1.169
H5 0.000 0.000 -1.959

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38261.08251.08252.5526
B21.38262.16162.16161.1700
H31.08252.16161.83463.2591
H41.08252.16161.83463.2591
H52.55261.17003.25913.2591

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 122.067
B2 C1 H4 122.067 H4 C1 H3 115.866
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability