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: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-64.500168
Energy at 298.15K-64.501320
HF Energy-64.239396
Nuclear repulsion energy23.868022
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 MP2=FULL/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 3188 3024 17.12      
2 A1 2868 2721 16.77      
3 A1 1502 1425 48.20      
4 A1 1278 1212 6.13      
5 B1 724 687 71.51      
6 B1 630 598 20.43      
7 B2 3271 3103 2.25      
8 B2 925 878 48.88      
9 B2 375 355 2.77      

Unscaled Zero Point Vibrational Energy (zpe) 7380.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7000.8 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 MP2=FULL/6-311G**
ABC
9.85946 0.95270 0.86875

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.595
B2 0.000 0.000 -0.790
H3 0.000 0.921 1.171
H4 0.000 -0.921 1.171
H5 0.000 0.000 -1.962

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38411.08641.08642.5565
B21.38412.16592.16591.1724
H31.08642.16591.84203.2653
H41.08642.16591.84203.2653
H52.55651.17243.26533.2653

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 122.031
B2 C1 H4 122.031 H4 C1 H3 115.939
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability