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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: SVWN/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 SVWN/6-311G**
 hartrees
Energy at 0K-64.286561
Energy at 298.15K-64.287630
HF Energy-64.286561
Nuclear repulsion energy23.929202
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 SVWN/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 3076 3044 30.81      
2 A1 2774 2745 10.26      
3 A1 1502 1486 59.04      
4 A1 1194 1181 25.21      
5 B1 674 667 83.45      
6 B1 621 614 22.87      
7 B2 3143 3111 10.51      
8 B2 879 869 40.14      
9 B2 341 337 8.39      

Unscaled Zero Point Vibrational Energy (zpe) 7101.0 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 7027.2 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 SVWN/6-311G**
ABC
9.84036 0.96319 0.87732

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.587
B2 0.000 0.000 -0.782
H3 0.000 0.922 1.178
H4 0.000 -0.922 1.178
H5 0.000 0.000 -1.965

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.36891.09541.09542.5512
B21.36892.16652.16651.1823
H31.09542.16651.84383.2752
H41.09542.16651.84383.2752
H52.55121.18233.27523.2752

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 122.689
B2 C1 H4 122.689 H4 C1 H3 114.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.561      
2 B 0.171      
3 H 0.158      
4 H 0.158      
5 H 0.073      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.342 0.342
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.091 0.000 0.000
y 0.000 -11.658 0.000
z 0.000 0.000 -11.317
Traceless
 xyz
x -4.604 0.000 0.000
y 0.000 2.046 0.000
z 0.000 0.000 2.558
Polar
3z2-r25.116
x2-y2-4.433
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.680 0.000 0.000
y 0.000 2.886 0.000
z 0.000 0.000 5.492


<r2> (average value of r2) Å2
<r2> 21.594
(<r2>)1/2 4.647