return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-64.468259
Energy at 298.15K-64.469450
HF Energy-64.232862
Nuclear repulsion energy23.777689
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/6-311G*
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 3138 3004 6.40      
2 A1 2806 2687 15.54      
3 A1 1505 1441 46.31      
4 A1 1299 1243 4.35      
5 B1 732 701 97.56      
6 B1 597 572 1.89      
7 B2 3211 3074 0.03      
8 B2 925 886 43.14      
9 B2 436 417 2.27      

Unscaled Zero Point Vibrational Energy (zpe) 7324.6 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7012.6 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/6-311G*
ABC
9.88410 0.94392 0.86163

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.596
B2 0.000 0.000 -0.793
H3 0.000 0.920 1.180
H4 0.000 -0.920 1.180
H5 0.000 0.000 -1.972

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38911.08971.08972.5681
B21.38912.17712.17711.1790
H31.08972.17711.83973.2837
H41.08972.17711.83973.2837
H52.56811.17903.28373.2837

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 122.416
B2 C1 H4 122.416 H4 C1 H3 115.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability