Vibrational Frequencies calculated at HF/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3716 |
3382 |
0.00 |
|
|
|
2 |
Ag |
3147 |
2864 |
0.00 |
|
|
|
3 |
Ag |
1795 |
1634 |
0.00 |
|
|
|
4 |
Ag |
1609 |
1464 |
0.00 |
|
|
|
5 |
Ag |
1536 |
1398 |
0.00 |
|
|
|
6 |
Ag |
1187 |
1080 |
0.00 |
|
|
|
7 |
Ag |
1142 |
1039 |
0.00 |
|
|
|
8 |
Ag |
895 |
814 |
0.00 |
|
|
|
9 |
Ag |
491 |
447 |
0.00 |
|
|
|
10 |
Au |
3795 |
3454 |
1.94 |
|
|
|
11 |
Au |
3195 |
2908 |
104.68 |
|
|
|
12 |
Au |
1504 |
1369 |
0.36 |
|
|
|
13 |
Au |
1146 |
1043 |
0.32 |
|
|
|
14 |
Au |
813 |
740 |
0.18 |
|
|
|
15 |
Au |
268 |
244 |
98.64 |
|
|
|
16 |
Au |
157 |
143 |
0.38 |
|
|
|
17 |
Bg |
3795 |
3454 |
0.00 |
|
|
|
18 |
Bg |
3163 |
2878 |
0.00 |
|
|
|
19 |
Bg |
1481 |
1347 |
0.00 |
|
|
|
20 |
Bg |
1405 |
1279 |
0.00 |
|
|
|
21 |
Bg |
1011 |
920 |
0.00 |
|
|
|
22 |
Bg |
295 |
268 |
0.00 |
|
|
|
23 |
Bu |
3716 |
3382 |
0.92 |
|
|
|
24 |
Bu |
3152 |
2869 |
113.91 |
|
|
|
25 |
Bu |
1794 |
1633 |
54.50 |
|
|
|
26 |
Bu |
1625 |
1479 |
0.89 |
|
|
|
27 |
Bu |
1446 |
1316 |
28.56 |
|
|
|
28 |
Bu |
1153 |
1049 |
36.13 |
|
|
|
29 |
Bu |
934 |
850 |
409.08 |
|
|
|
30 |
Bu |
302 |
274 |
17.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25832.8 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 23510.5 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 HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.062 |
|
|
|
2 |
C |
-0.062 |
|
|
|
3 |
N |
-0.381 |
|
|
|
4 |
N |
-0.381 |
|
|
|
5 |
H |
0.139 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
H |
0.139 |
|
|
|
8 |
H |
0.139 |
|
|
|
9 |
H |
0.082 |
|
|
|
10 |
H |
0.082 |
|
|
|
11 |
H |
0.082 |
|
|
|
12 |
H |
0.082 |
|
|
|
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 |
-24.196 |
-4.640 |
0.000 |
y |
-4.640 |
-35.428 |
0.000 |
z |
0.000 |
0.000 |
-23.243 |
|
Traceless |
| x | y | z |
x |
5.139 |
-4.640 |
0.000 |
y |
-4.640 |
-11.708 |
0.000 |
z |
0.000 |
0.000 |
6.569 |
|
Polar |
3z2-r2 | 13.138 |
x2-y2 | 11.232 |
xy | -4.640 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.748 |
-0.488 |
0.000 |
y |
-0.488 |
6.237 |
0.000 |
z |
0.000 |
0.000 |
5.513 |
<r2> (average value of r
2) Å
2
<r2> |
105.544 |
(<r2>)1/2 |
10.273 |