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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-64.449344
Energy at 298.15K-64.450589
HF Energy-64.233148
Nuclear repulsion energy23.883396
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 CID/6-311G*
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 3190 2964 6.70      
2 A1 2851 2649 16.62      
3 A1 1540 1431 50.21      
4 A1 1323 1229 3.52      
5 B1 761 707 101.60      
6 B1 644 598 1.70      
7 B2 3264 3032 0.10      
8 B2 942 875 48.74      
9 B2 448 416 1.96      

Unscaled Zero Point Vibrational Energy (zpe) 7480.7 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 6950.3 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 CID/6-311G*
ABC
9.93998 0.95313 0.86973

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.593
B2 0.000 0.000 -0.789
H3 0.000 0.917 1.174
H4 0.000 -0.917 1.174
H5 0.000 0.000 -1.964

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38221.08561.08562.5572
B21.38222.16652.16651.1750
H31.08562.16651.83453.2691
H41.08562.16651.83453.2691
H52.55721.17503.26913.2691

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 122.334
B2 C1 H4 122.334 H4 C1 H3 115.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability