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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-64.442139
Energy at 298.15K-64.443297
HF Energy-64.218190
Nuclear repulsion energy23.764505
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 QCISD/6-31G*
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 3174 3023 5.29      
2 A1 2859 2722 20.79      
3 A1 1530 1457 38.41      
4 A1 1317 1254 2.47      
5 B1 738 703 82.49      
6 B1 552 526 1.34      
7 B2 3245 3090 0.01      
8 B2 925 881 45.08      
9 B2 437 416 1.58      

Unscaled Zero Point Vibrational Energy (zpe) 7388.3 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7035.9 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 QCISD/6-31G*
ABC
9.88817 0.94242 0.86042

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.597
B2 0.000 0.000 -0.794
H3 0.000 0.920 1.181
H4 0.000 -0.920 1.181
H5 0.000 0.000 -1.974

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39031.08951.08952.5703
B21.39032.17802.17801.1800
H31.08952.17801.83933.2857
H41.08952.17801.83933.2857
H52.57031.18003.28573.2857

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 122.419
B2 C1 H4 122.419 H4 C1 H3 115.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability