Vibrational Frequencies calculated at LSDA/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 |
3039 |
3006 |
0.00 |
|
|
|
2 |
Ag |
2939 |
2907 |
0.00 |
|
|
|
3 |
Ag |
1654 |
1636 |
0.00 |
|
|
|
4 |
Ag |
1385 |
1370 |
0.00 |
|
|
|
5 |
Ag |
1323 |
1309 |
0.00 |
|
|
|
6 |
Ag |
1185 |
1172 |
0.00 |
|
|
|
7 |
Ag |
920 |
910 |
0.00 |
|
|
|
8 |
Ag |
602 |
595 |
0.00 |
|
|
|
9 |
Au |
3033 |
2999 |
4.47 |
|
|
|
10 |
Au |
1385 |
1370 |
20.84 |
|
|
|
11 |
Au |
1080 |
1068 |
0.10 |
|
|
|
12 |
Au |
290 |
287 |
6.74 |
|
|
|
13 |
Au |
172 |
170 |
4.15 |
|
|
|
14 |
Bg |
3033 |
3000 |
0.00 |
|
|
|
15 |
Bg |
1385 |
1370 |
0.00 |
|
|
|
16 |
Bg |
987 |
976 |
0.00 |
|
|
|
17 |
Bg |
242 |
239 |
0.00 |
|
|
|
18 |
Bu |
3038 |
3005 |
22.11 |
|
|
|
19 |
Bu |
2937 |
2905 |
40.33 |
|
|
|
20 |
Bu |
1394 |
1379 |
42.09 |
|
|
|
21 |
Bu |
1330 |
1315 |
14.94 |
|
|
|
22 |
Bu |
1084 |
1072 |
2.60 |
|
|
|
23 |
Bu |
1063 |
1052 |
19.41 |
|
|
|
24 |
Bu |
349 |
345 |
19.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17923.0 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 17727.6 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 LSDA/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.087 |
|
|
|
2 |
N |
-0.087 |
|
|
|
3 |
C |
-0.204 |
|
|
|
4 |
C |
-0.204 |
|
|
|
5 |
H |
0.070 |
|
|
|
6 |
H |
0.070 |
|
|
|
7 |
H |
0.110 |
|
|
|
8 |
H |
0.110 |
|
|
|
9 |
H |
0.110 |
|
|
|
10 |
H |
0.110 |
|
|
|
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 |
-28.205 |
-1.456 |
0.000 |
y |
-1.456 |
-20.166 |
0.000 |
z |
0.000 |
0.000 |
-24.727 |
|
Traceless |
| x | y | z |
x |
-5.758 |
-1.456 |
0.000 |
y |
-1.456 |
6.299 |
0.000 |
z |
0.000 |
0.000 |
-0.541 |
|
Polar |
3z2-r2 | -1.082 |
x2-y2 | -8.038 |
xy | -1.456 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.889 |
-0.457 |
0.000 |
y |
-0.457 |
9.554 |
0.000 |
z |
0.000 |
0.000 |
4.928 |
<r2> (average value of r
2) Å
2
<r2> |
91.850 |
(<r2>)1/2 |
9.584 |