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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP3=FULL/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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-64.480066
Energy at 298.15K-64.481266
HF Energy-64.230454
Nuclear repulsion energy23.656907
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 MP3=FULL/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 3181 3181 8.26      
2 A1 2837 2837 18.95      
3 A1 1495 1495 47.28      
4 A1 1284 1284 3.12      
5 B1 735 735 74.27      
6 B1 615 615 3.23      
7 B2 3261 3261 0.34      
8 B2 923 923 35.39      
9 B2 425 425 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 7378.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7378.4 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 MP3=FULL/aug-cc-pVDZ
ABC
9.75455 0.93437 0.85270

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.600
B2 0.000 0.000 -0.797
H3 0.000 0.926 1.183
H4 0.000 -0.926 1.183
H5 0.000 0.000 -1.981

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39731.09421.09422.5813
B21.39732.18612.18611.1839
H31.09422.18611.85193.2969
H41.09422.18611.85193.2969
H52.58131.18393.29693.2969

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 122.195
B2 C1 H4 122.195 H4 C1 H3 115.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability