Vibrational Frequencies calculated at HF/6-31G*
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' |
3232 |
2904 |
25.11 |
|
|
|
2 |
A' |
3148 |
2829 |
8.97 |
|
|
|
3 |
A' |
2702 |
2428 |
125.39 |
|
|
|
4 |
A' |
1622 |
1458 |
1.71 |
|
|
|
5 |
A' |
1487 |
1336 |
48.31 |
|
|
|
6 |
A' |
1355 |
1218 |
53.60 |
|
|
|
7 |
A' |
1169 |
1050 |
97.04 |
|
|
|
8 |
A' |
994 |
893 |
11.13 |
|
|
|
9 |
A' |
657 |
590 |
1.56 |
|
|
|
10 |
A" |
3272 |
2940 |
32.21 |
|
|
|
11 |
A" |
2764 |
2483 |
204.68 |
|
|
|
12 |
A" |
1591 |
1430 |
3.19 |
|
|
|
13 |
A" |
1153 |
1036 |
23.81 |
|
|
|
14 |
A" |
729 |
655 |
2.20 |
|
|
|
15 |
A" |
113 |
102 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12994.0 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 11675.1 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.685 |
|
|
|
2 |
B |
0.273 |
|
|
|
3 |
H |
0.173 |
|
|
|
4 |
H |
0.174 |
|
|
|
5 |
H |
0.174 |
|
|
|
6 |
H |
-0.054 |
|
|
|
7 |
H |
-0.054 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.062 |
-0.451 |
0.000 |
0.455 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.491 |
-0.140 |
0.000 |
y |
-0.140 |
-16.554 |
0.000 |
z |
0.000 |
0.000 |
-15.807 |
|
Traceless |
| x | y | z |
x |
2.690 |
-0.140 |
0.000 |
y |
-0.140 |
-1.905 |
0.000 |
z |
0.000 |
0.000 |
-0.784 |
|
Polar |
3z2-r2 | -1.569 |
x2-y2 | 3.063 |
xy | -0.140 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.611 |
-0.003 |
0.000 |
y |
-0.003 |
3.805 |
0.000 |
z |
0.000 |
0.000 |
3.585 |
<r2> (average value of r
2) Å
2
<r2> |
29.516 |
(<r2>)1/2 |
5.433 |