Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3495 |
3447 |
12.52 |
123.38 |
0.11 |
0.19 |
2 |
A' |
2178 |
2148 |
86.15 |
150.87 |
0.07 |
0.14 |
3 |
A' |
2113 |
2084 |
203.71 |
124.27 |
0.26 |
0.42 |
4 |
A' |
1551 |
1530 |
32.76 |
7.14 |
0.72 |
0.84 |
5 |
A' |
970 |
957 |
203.28 |
17.38 |
0.73 |
0.84 |
6 |
A' |
879 |
867 |
84.52 |
17.37 |
0.69 |
0.82 |
7 |
A' |
814 |
803 |
14.74 |
12.72 |
0.40 |
0.57 |
8 |
A' |
681 |
672 |
55.65 |
19.57 |
0.46 |
0.63 |
9 |
A' |
456 |
449 |
206.58 |
2.93 |
0.17 |
0.29 |
10 |
A" |
3594 |
3544 |
15.24 |
71.05 |
0.75 |
0.86 |
11 |
A" |
2187 |
2157 |
158.82 |
71.32 |
0.75 |
0.86 |
12 |
A" |
951 |
938 |
35.54 |
24.83 |
0.75 |
0.86 |
13 |
A" |
917 |
905 |
65.45 |
2.67 |
0.75 |
0.86 |
14 |
A" |
623 |
614 |
31.70 |
2.41 |
0.75 |
0.86 |
15 |
A" |
203 |
200 |
15.63 |
0.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10804.5 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 10656.5 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 PBEPBEultrafine/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.417 |
|
|
|
2 |
N |
-0.706 |
|
|
|
3 |
H |
-0.096 |
|
|
|
4 |
H |
-0.072 |
|
|
|
5 |
H |
-0.072 |
|
|
|
6 |
H |
0.264 |
|
|
|
7 |
H |
0.264 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.039 |
1.066 |
0.000 |
1.489 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.325 |
2.393 |
0.000 |
y |
2.393 |
-20.100 |
0.000 |
z |
0.000 |
0.000 |
-20.393 |
|
Traceless |
| x | y | z |
x |
-3.078 |
2.393 |
0.000 |
y |
2.393 |
1.759 |
0.000 |
z |
0.000 |
0.000 |
1.319 |
|
Polar |
3z2-r2 | 2.639 |
x2-y2 | -3.225 |
xy | 2.393 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.049 |
-0.019 |
0.000 |
y |
-0.019 |
4.918 |
0.000 |
z |
0.000 |
0.000 |
4.381 |
<r2> (average value of r
2) Å
2
<r2> |
44.165 |
(<r2>)1/2 |
6.646 |