Vibrational Frequencies calculated at B3PW91/3-21G*
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 |
3232 |
3101 |
0.00 |
|
|
|
2 |
Ag |
3092 |
2966 |
0.00 |
|
|
|
3 |
Ag |
1551 |
1488 |
0.00 |
|
|
|
4 |
Ag |
1460 |
1400 |
0.00 |
|
|
|
5 |
Ag |
1378 |
1322 |
0.00 |
|
|
|
6 |
Ag |
1315 |
1261 |
0.00 |
|
|
|
7 |
Ag |
1073 |
1029 |
0.00 |
|
|
|
8 |
Ag |
729 |
700 |
0.00 |
|
|
|
9 |
Ag |
603 |
579 |
0.00 |
|
|
|
10 |
Ag |
378 |
363 |
0.00 |
|
|
|
11 |
Au |
3164 |
3036 |
4.70 |
|
|
|
12 |
Au |
1525 |
1463 |
32.50 |
|
|
|
13 |
Au |
1150 |
1104 |
0.93 |
|
|
|
14 |
Au |
290 |
278 |
1.62 |
|
|
|
15 |
Au |
202 |
194 |
14.29 |
|
|
|
16 |
Au |
131 |
125 |
3.56 |
|
|
|
17 |
Bg |
3163 |
3035 |
0.00 |
|
|
|
18 |
Bg |
1521 |
1459 |
0.00 |
|
|
|
19 |
Bg |
1120 |
1075 |
0.00 |
|
|
|
20 |
Bg |
472 |
453 |
0.00 |
|
|
|
21 |
Bg |
165 |
158 |
0.00 |
|
|
|
22 |
Bu |
3233 |
3101 |
0.66 |
|
|
|
23 |
Bu |
3092 |
2966 |
6.20 |
|
|
|
24 |
Bu |
1535 |
1473 |
18.19 |
|
|
|
25 |
Bu |
1449 |
1390 |
19.07 |
|
|
|
26 |
Bu |
1267 |
1216 |
96.73 |
|
|
|
27 |
Bu |
1134 |
1088 |
41.39 |
|
|
|
28 |
Bu |
917 |
880 |
41.14 |
|
|
|
29 |
Bu |
484 |
464 |
31.03 |
|
|
|
30 |
Bu |
292 |
280 |
28.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20557.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19722.8 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.007 |
|
|
|
2 |
N |
-0.007 |
|
|
|
3 |
O |
-0.361 |
|
|
|
4 |
O |
-0.361 |
|
|
|
5 |
C |
-0.428 |
|
|
|
6 |
C |
-0.428 |
|
|
|
7 |
H |
0.258 |
|
|
|
8 |
H |
0.269 |
|
|
|
9 |
H |
0.269 |
|
|
|
10 |
H |
0.258 |
|
|
|
11 |
H |
0.269 |
|
|
|
12 |
H |
0.269 |
|
|
|
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 |
-34.436 |
9.678 |
0.000 |
y |
9.678 |
-36.445 |
0.000 |
z |
0.000 |
0.000 |
-34.206 |
|
Traceless |
| x | y | z |
x |
0.889 |
9.678 |
0.000 |
y |
9.678 |
-2.124 |
0.000 |
z |
0.000 |
0.000 |
1.235 |
|
Polar |
3z2-r2 | 2.470 |
x2-y2 | 2.009 |
xy | 9.678 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
153.144 |
(<r2>)1/2 |
12.375 |