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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-64.533388
Energy at 298.15K-64.534537
HF Energy-64.246813
Nuclear repulsion energy24.004446
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=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3199 3037 19.08      
2 A1 2870 2725 18.99      
3 A1 1511 1435 51.41      
4 A1 1290 1225 5.51      
5 B1 736 699 76.00      
6 B1 626 594 5.53      
7 B2 3263 3098 3.88      
8 B2 907 861 44.37      
9 B2 370 351 1.46      

Unscaled Zero Point Vibrational Energy (zpe) 7386.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7012.3 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=FULL/cc-pVTZ
ABC
10.02391 0.96223 0.87795

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.592
B2 0.000 0.000 -0.786
H3 0.000 0.913 1.165
H4 0.000 -0.913 1.165
H5 0.000 0.000 -1.951

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.37751.07841.07842.5429
B21.37752.15402.15401.1654
H31.07842.15401.82683.2473
H41.07842.15401.82683.2473
H52.54291.16543.24733.2473

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 122.111
B2 C1 H4 122.111 H4 C1 H3 115.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability