Jump to
S1C2
Energy calculated at B3LYP/TZVP
| hartrees |
Energy at 0K | -1890.764917 |
Energy at 298.15K | -1890.764378 |
HF Energy | -1890.764917 |
Nuclear repulsion energy | 421.345894 |
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 B3LYP/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1128 |
1089 |
0.00 |
|
|
|
2 |
A1 |
400 |
386 |
0.00 |
|
|
|
3 |
A1 |
173 |
167 |
0.00 |
|
|
|
4 |
B1 |
27 |
26 |
0.00 |
|
|
|
5 |
B2 |
720 |
695 |
156.76 |
|
|
|
6 |
B2 |
291 |
281 |
4.14 |
|
|
|
7 |
E |
892 |
861 |
307.08 |
|
|
|
7 |
E |
892 |
861 |
307.08 |
|
|
|
8 |
E |
492 |
475 |
8.95 |
|
|
|
8 |
E |
492 |
475 |
8.95 |
|
|
|
9 |
E |
101 |
97 |
1.05 |
|
|
|
9 |
E |
101 |
97 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2853.7 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 2755.0 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.
Geometric Data calculated at B3LYP/TZVP
Point Group is D2d
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.842 |
B2 |
0.000 |
0.000 |
-0.842 |
Cl3 |
0.000 |
1.519 |
1.729 |
Cl4 |
0.000 |
-1.519 |
1.729 |
Cl5 |
1.519 |
0.000 |
-1.729 |
Cl6 |
-1.519 |
0.000 |
-1.729 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
B1 | | 1.6849 | 1.7587 | 1.7587 | 2.9868 | 2.9868 |
B2 | 1.6849 | | 2.9868 | 2.9868 | 1.7587 | 1.7587 | Cl3 | 1.7587 | 2.9868 | | 3.0374 | 4.0713 | 4.0713 | Cl4 | 1.7587 | 2.9868 | 3.0374 | | 4.0713 | 4.0713 | Cl5 | 2.9868 | 1.7587 | 4.0713 | 4.0713 | | 3.0374 | Cl6 | 2.9868 | 1.7587 | 4.0713 | 4.0713 | 3.0374 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
Cl5 |
120.284 |
|
B1 |
B2 |
Cl6 |
120.284 |
B2 |
B1 |
Cl3 |
120.284 |
|
B2 |
B1 |
Cl4 |
120.284 |
Cl3 |
B1 |
Cl4 |
119.433 |
|
Cl5 |
B2 |
Cl6 |
119.433 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.108 |
|
|
|
2 |
B |
0.108 |
|
|
|
3 |
Cl |
-0.054 |
|
|
|
4 |
Cl |
-0.054 |
|
|
|
5 |
Cl |
-0.054 |
|
|
|
6 |
Cl |
-0.054 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-61.343 |
0.000 |
0.000 |
y |
0.000 |
-61.343 |
0.000 |
z |
0.000 |
0.000 |
-63.939 |
|
Traceless |
| x | y | z |
x |
1.298 |
0.000 |
0.000 |
y |
0.000 |
1.298 |
0.000 |
z |
0.000 |
0.000 |
-2.596 |
|
Polar |
3z2-r2 | -5.192 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.074 |
0.000 |
0.000 |
y |
0.000 |
10.074 |
0.000 |
z |
0.000 |
0.000 |
10.803 |
<r2> (average value of r
2) Å
2
<r2> |
406.157 |
(<r2>)1/2 |
20.153 |
Jump to
S1C1
Energy calculated at B3LYP/TZVP
| hartrees |
Energy at 0K | -1890.764900 |
Energy at 298.15K | -1890.764357 |
HF Energy | -1890.764900 |
Nuclear repulsion energy | 421.395876 |
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 B3LYP/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
1129 |
1089 |
0.00 |
|
|
|
2 |
A |
892 |
862 |
307.28 |
|
|
|
3 |
A |
892 |
862 |
307.14 |
|
|
|
4 |
A |
720 |
695 |
156.36 |
|
|
|
5 |
A |
492 |
475 |
8.91 |
|
|
|
6 |
A |
492 |
475 |
8.92 |
|
|
|
7 |
A |
400 |
386 |
0.00 |
|
|
|
8 |
A |
291 |
281 |
4.14 |
|
|
|
9 |
A |
173 |
167 |
0.00 |
|
|
|
10 |
A |
100 |
96 |
1.06 |
|
|
|
11 |
A |
100 |
96 |
1.06 |
|
|
|
12 |
A |
26 |
25 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2853.0 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 2754.3 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.
Geometric Data calculated at B3LYP/TZVP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
-0.842 |
-0.000 |
-0.001 |
B2 |
0.842 |
0.002 |
-0.003 |
Cl3 |
-1.736 |
1.011 |
-1.129 |
Cl4 |
-1.721 |
-1.016 |
1.133 |
Cl5 |
1.727 |
1.135 |
1.011 |
Cl6 |
1.730 |
-1.130 |
-1.014 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
B1 | | 1.6843 | 1.7587 | 1.7587 | 2.9854 | 2.9860 |
B2 | 1.6843 | | 2.9885 | 2.9833 | 1.7587 | 1.7588 | Cl3 | 1.7587 | 2.9885 | | 3.0380 | 4.0722 | 4.0753 | Cl4 | 1.7587 | 2.9833 | 3.0380 | | 4.0661 | 4.0660 | Cl5 | 2.9854 | 1.7587 | 4.0722 | 4.0661 | | 3.0384 | Cl6 | 2.9860 | 1.7588 | 4.0753 | 4.0660 | 3.0384 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
Cl5 |
120.231 |
|
B1 |
B2 |
Cl6 |
120.272 |
B2 |
B1 |
Cl3 |
120.437 |
|
B2 |
B1 |
Cl4 |
120.093 |
Cl3 |
B1 |
Cl4 |
119.470 |
|
Cl5 |
B2 |
Cl6 |
119.497 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.107 |
|
|
|
2 |
B |
0.108 |
|
|
|
3 |
Cl |
-0.054 |
|
|
|
4 |
Cl |
-0.054 |
|
|
|
5 |
Cl |
-0.054 |
|
|
|
6 |
Cl |
-0.054 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.001 |
0.003 |
-0.004 |
0.005 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.938 |
-0.002 |
0.003 |
y |
-0.002 |
-61.343 |
0.001 |
z |
0.003 |
0.001 |
-61.339 |
|
Traceless |
| x | y | z |
x |
-2.598 |
-0.002 |
0.003 |
y |
-0.002 |
1.296 |
0.001 |
z |
0.003 |
0.001 |
1.302 |
|
Polar |
3z2-r2 | 2.603 |
x2-y2 | -2.596 |
xy | -0.002 |
xz | 0.003 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.798 |
-0.006 |
0.004 |
y |
-0.006 |
10.082 |
0.000 |
z |
0.004 |
0.000 |
10.072 |
<r2> (average value of r
2) Å
2
<r2> |
405.992 |
(<r2>)1/2 |
20.149 |