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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-64.479119
Energy at 298.15K-64.480248
HF Energy-64.227045
Nuclear repulsion energy23.570995
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 MP4=FULL/cc-pVDZ
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 3169 3058        
2 A1 2831 2732        
3 A1 1478 1426        
4 A1 1257 1213        
5 B1 716 691        
6 B1 569 549        
7 B2 3255 3141        
8 B2 916 884        
9 B2 397 383        

Unscaled Zero Point Vibrational Energy (zpe) 7293.2 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 7038.7 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 MP4=FULL/cc-pVDZ
ABC
9.64952 0.92819 0.84674

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.603
B2 0.000 0.000 -0.800
H3 0.000 0.931 1.185
H4 0.000 -0.931 1.185
H5 0.000 0.000 -1.988

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40241.09831.09832.5907
B21.40242.19272.19271.1882
H31.09832.19271.86193.3072
H41.09832.19271.86193.3072
H52.59071.18823.30723.3072

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 122.045
B2 C1 H4 122.045 H4 C1 H3 115.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability