Vibrational Frequencies calculated at B3PW91/6-31+G**
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 |
3229 |
3100 |
0.00 |
|
|
|
2 |
Ag |
3082 |
2959 |
0.00 |
|
|
|
3 |
Ag |
1598 |
1534 |
0.00 |
|
|
|
4 |
Ag |
1460 |
1402 |
0.00 |
|
|
|
5 |
Ag |
1449 |
1391 |
0.00 |
|
|
|
6 |
Ag |
1406 |
1350 |
0.00 |
|
|
|
7 |
Ag |
1107 |
1063 |
0.00 |
|
|
|
8 |
Ag |
803 |
771 |
0.00 |
|
|
|
9 |
Ag |
629 |
604 |
0.00 |
|
|
|
10 |
Ag |
408 |
392 |
0.00 |
|
|
|
11 |
Au |
3164 |
3038 |
4.84 |
|
|
|
12 |
Au |
1463 |
1404 |
29.25 |
|
|
|
13 |
Au |
1125 |
1080 |
0.06 |
|
|
|
14 |
Au |
330 |
317 |
5.40 |
|
|
|
15 |
Au |
186 |
179 |
13.11 |
|
|
|
16 |
Au |
105 |
101 |
4.45 |
|
|
|
17 |
Bg |
3164 |
3037 |
0.00 |
|
|
|
18 |
Bg |
1460 |
1402 |
0.00 |
|
|
|
19 |
Bg |
1100 |
1056 |
0.00 |
|
|
|
20 |
Bg |
509 |
488 |
0.00 |
|
|
|
21 |
Bg |
145 |
139 |
0.00 |
|
|
|
22 |
Bu |
3230 |
3101 |
0.74 |
|
|
|
23 |
Bu |
3082 |
2959 |
10.82 |
|
|
|
24 |
Bu |
1480 |
1421 |
3.32 |
|
|
|
25 |
Bu |
1431 |
1374 |
68.86 |
|
|
|
26 |
Bu |
1370 |
1315 |
381.44 |
|
|
|
27 |
Bu |
1159 |
1113 |
42.48 |
|
|
|
28 |
Bu |
967 |
928 |
40.49 |
|
|
|
29 |
Bu |
550 |
528 |
36.58 |
|
|
|
30 |
Bu |
295 |
283 |
24.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20742.8 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 19915.1 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.030 |
|
|
|
2 |
N |
0.030 |
|
|
|
3 |
O |
-0.240 |
|
|
|
4 |
O |
-0.240 |
|
|
|
5 |
C |
-0.397 |
|
|
|
6 |
C |
-0.397 |
|
|
|
7 |
H |
0.199 |
|
|
|
8 |
H |
0.204 |
|
|
|
9 |
H |
0.204 |
|
|
|
10 |
H |
0.199 |
|
|
|
11 |
H |
0.204 |
|
|
|
12 |
H |
0.204 |
|
|
|
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 |
-35.811 |
10.789 |
0.000 |
y |
10.789 |
-37.690 |
0.000 |
z |
0.000 |
0.000 |
-34.754 |
|
Traceless |
| x | y | z |
x |
0.410 |
10.789 |
0.000 |
y |
10.789 |
-2.407 |
0.000 |
z |
0.000 |
0.000 |
1.997 |
|
Polar |
3z2-r2 | 3.994 |
x2-y2 | 1.879 |
xy | 10.789 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.629 |
-0.920 |
0.000 |
y |
-0.920 |
10.053 |
0.000 |
z |
0.000 |
0.000 |
5.305 |
<r2> (average value of r
2) Å
2
<r2> |
150.227 |
(<r2>)1/2 |
12.257 |