Vibrational Frequencies calculated at LSDA/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 |
Ag |
3156 |
3097 |
0.00 |
|
|
|
2 |
Ag |
3002 |
2946 |
0.00 |
|
|
|
3 |
Ag |
1601 |
1571 |
0.00 |
|
|
|
4 |
Ag |
1409 |
1383 |
0.00 |
|
|
|
5 |
Ag |
1401 |
1375 |
0.00 |
|
|
|
6 |
Ag |
1337 |
1312 |
0.00 |
|
|
|
7 |
Ag |
1056 |
1036 |
0.00 |
|
|
|
8 |
Ag |
799 |
784 |
0.00 |
|
|
|
9 |
Ag |
634 |
622 |
0.00 |
|
|
|
10 |
Ag |
398 |
390 |
0.00 |
|
|
|
11 |
Au |
3079 |
3021 |
0.89 |
|
|
|
12 |
Au |
1393 |
1367 |
32.14 |
|
|
|
13 |
Au |
1080 |
1060 |
1.49 |
|
|
|
14 |
Au |
315 |
309 |
4.71 |
|
|
|
15 |
Au |
196 |
193 |
12.59 |
|
|
|
16 |
Au |
81 |
80 |
0.96 |
|
|
|
17 |
Bg |
3078 |
3021 |
0.00 |
|
|
|
18 |
Bg |
1388 |
1363 |
0.00 |
|
|
|
19 |
Bg |
1053 |
1033 |
0.00 |
|
|
|
20 |
Bg |
500 |
490 |
0.00 |
|
|
|
21 |
Bg |
122 |
120 |
0.00 |
|
|
|
22 |
Bu |
3157 |
3098 |
1.35 |
|
|
|
23 |
Bu |
3003 |
2946 |
5.77 |
|
|
|
24 |
Bu |
1482 |
1455 |
155.81 |
|
|
|
25 |
Bu |
1402 |
1376 |
109.94 |
|
|
|
26 |
Bu |
1340 |
1315 |
34.35 |
|
|
|
27 |
Bu |
1149 |
1128 |
1.43 |
|
|
|
28 |
Bu |
947 |
929 |
28.05 |
|
|
|
29 |
Bu |
541 |
531 |
31.28 |
|
|
|
30 |
Bu |
291 |
286 |
26.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20195.4 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 19817.7 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.188 |
|
|
|
2 |
N |
0.188 |
|
|
|
3 |
O |
-0.454 |
|
|
|
4 |
O |
-0.454 |
|
|
|
5 |
C |
-0.306 |
|
|
|
6 |
C |
-0.306 |
|
|
|
7 |
H |
0.184 |
|
|
|
8 |
H |
0.194 |
|
|
|
9 |
H |
0.194 |
|
|
|
10 |
H |
0.184 |
|
|
|
11 |
H |
0.194 |
|
|
|
12 |
H |
0.194 |
|
|
|
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 |
-36.668 |
9.070 |
0.000 |
y |
9.070 |
-34.913 |
0.000 |
z |
0.000 |
0.000 |
-34.132 |
|
Traceless |
| x | y | z |
x |
-2.145 |
9.070 |
0.000 |
y |
9.070 |
0.487 |
0.000 |
z |
0.000 |
0.000 |
1.658 |
|
Polar |
3z2-r2 | 3.316 |
x2-y2 | -1.755 |
xy | 9.070 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.766 |
-0.366 |
0.000 |
y |
-0.366 |
8.800 |
0.000 |
z |
0.000 |
0.000 |
4.439 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |