Vibrational Frequencies calculated at HF/LANL2DZ
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 |
2329 |
2096 |
197.65 |
154.76 |
0.75 |
0.86 |
2 |
A1 |
2323 |
2091 |
0.00 |
666.80 |
0.00 |
0.01 |
3 |
A1 |
2306 |
2075 |
94.52 |
58.77 |
0.73 |
0.84 |
4 |
A1 |
1038 |
934 |
114.31 |
46.34 |
0.74 |
0.85 |
5 |
A1 |
1010 |
909 |
4.25 |
66.26 |
0.73 |
0.84 |
6 |
A1 |
966 |
869 |
209.56 |
9.01 |
0.69 |
0.82 |
7 |
A1 |
629 |
566 |
14.33 |
22.87 |
0.70 |
0.82 |
8 |
A1 |
398 |
358 |
0.44 |
49.65 |
0.15 |
0.26 |
9 |
A1 |
118 |
106 |
1.80 |
2.63 |
0.61 |
0.76 |
10 |
A2 |
2328 |
2095 |
0.00 |
18.33 |
0.75 |
0.86 |
11 |
A2 |
1028 |
925 |
0.00 |
93.26 |
0.75 |
0.86 |
12 |
A2 |
789 |
710 |
0.00 |
41.96 |
0.75 |
0.86 |
13 |
A2 |
488 |
439 |
0.00 |
1.88 |
0.75 |
0.86 |
14 |
A2 |
78 |
70 |
0.00 |
0.00 |
0.75 |
0.86 |
15 |
B1 |
2333 |
2099 |
301.57 |
74.74 |
0.75 |
0.86 |
16 |
B1 |
2317 |
2085 |
16.13 |
232.16 |
0.75 |
0.86 |
17 |
B1 |
1032 |
929 |
106.03 |
3.77 |
0.75 |
0.86 |
18 |
B1 |
655 |
590 |
14.50 |
7.65 |
0.75 |
0.86 |
19 |
B1 |
361 |
325 |
29.60 |
0.09 |
0.75 |
0.86 |
20 |
B1 |
94 |
84 |
0.02 |
0.07 |
0.75 |
0.86 |
21 |
B2 |
2328 |
2095 |
49.53 |
90.74 |
0.75 |
0.86 |
22 |
B2 |
2315 |
2083 |
166.84 |
12.44 |
0.75 |
0.86 |
23 |
B2 |
1032 |
929 |
43.23 |
0.00 |
0.75 |
0.86 |
24 |
B2 |
948 |
853 |
400.62 |
4.79 |
0.75 |
0.86 |
25 |
B2 |
799 |
719 |
298.93 |
0.00 |
0.75 |
0.86 |
26 |
B2 |
514 |
462 |
27.93 |
0.16 |
0.75 |
0.86 |
27 |
B2 |
483 |
434 |
2.69 |
26.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15516.9 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 13963.7 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.238 |
|
|
|
2 |
Si |
0.471 |
|
|
|
3 |
Si |
0.471 |
|
|
|
4 |
H |
-0.138 |
|
|
|
5 |
H |
-0.138 |
|
|
|
6 |
H |
-0.146 |
|
|
|
7 |
H |
-0.146 |
|
|
|
8 |
H |
-0.153 |
|
|
|
9 |
H |
-0.153 |
|
|
|
10 |
H |
-0.153 |
|
|
|
11 |
H |
-0.153 |
|
|
|
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 |
-0.007 |
0.007 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.723 |
0.000 |
0.000 |
y |
0.000 |
-45.058 |
0.000 |
z |
0.000 |
0.000 |
-44.621 |
|
Traceless |
| x | y | z |
x |
1.116 |
0.000 |
0.000 |
y |
0.000 |
-0.886 |
0.000 |
z |
0.000 |
0.000 |
-0.230 |
|
Polar |
3z2-r2 | -0.461 |
x2-y2 | 1.335 |
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 |
8.601 |
0.000 |
0.000 |
y |
0.000 |
12.952 |
0.000 |
z |
0.000 |
0.000 |
9.832 |
<r2> (average value of r
2) Å
2
<r2> |
119.750 |
(<r2>)1/2 |
10.943 |