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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-64.468959
Energy at 298.15K-64.470141
HF Energy-64.229299
Nuclear repulsion energy23.825015
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 CCD/6-31+G**
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 3220 3034 5.33      
2 A1 2892 2725 22.92      
3 A1 1534 1446 42.08      
4 A1 1319 1243 1.38      
5 B1 749 706 101.55      
6 B1 555 523 0.01      
7 B2 3301 3110 0.07      
8 B2 931 877 52.15      
9 B2 444 418 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 7472.5 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 7041.3 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 CCD/6-31+G**
ABC
9.96367 0.94533 0.86341

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

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 0.916 1.175
H4 0.000 -0.916 1.175
H5 0.000 0.000 -1.964

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.39081.08351.08352.5611
B21.39082.17182.17181.1703
H31.08352.17181.83243.2704
H41.08352.17181.83243.2704
H52.56111.17033.27043.2704

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 122.262
B2 C1 H4 122.262 H4 C1 H3 115.475
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability