Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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 |
3531 |
3371 |
0.00 |
|
|
|
2 |
Ag |
3033 |
2896 |
0.00 |
|
|
|
3 |
Ag |
1672 |
1596 |
0.00 |
|
|
|
4 |
Ag |
1482 |
1415 |
0.00 |
|
|
|
5 |
Ag |
1405 |
1341 |
0.00 |
|
|
|
6 |
Ag |
1143 |
1091 |
0.00 |
|
|
|
7 |
Ag |
1074 |
1026 |
0.00 |
|
|
|
8 |
Ag |
855 |
816 |
0.00 |
|
|
|
9 |
Ag |
461 |
441 |
0.00 |
|
|
|
10 |
Au |
3613 |
3450 |
0.51 |
|
|
|
11 |
Au |
3096 |
2956 |
65.14 |
|
|
|
12 |
Au |
1405 |
1341 |
1.35 |
|
|
|
13 |
Au |
1078 |
1030 |
0.26 |
|
|
|
14 |
Au |
757 |
722 |
0.98 |
|
|
|
15 |
Au |
265 |
253 |
99.94 |
|
|
|
16 |
Au |
149 |
142 |
0.09 |
|
|
|
17 |
Bg |
3614 |
3451 |
0.00 |
|
|
|
18 |
Bg |
3068 |
2929 |
0.00 |
|
|
|
19 |
Bg |
1381 |
1318 |
0.00 |
|
|
|
20 |
Bg |
1307 |
1248 |
0.00 |
|
|
|
21 |
Bg |
949 |
906 |
0.00 |
|
|
|
22 |
Bg |
302 |
288 |
0.00 |
|
|
|
23 |
Bu |
3531 |
3371 |
0.26 |
|
|
|
24 |
Bu |
3042 |
2904 |
86.47 |
|
|
|
25 |
Bu |
1671 |
1595 |
42.56 |
|
|
|
26 |
Bu |
1500 |
1432 |
0.63 |
|
|
|
27 |
Bu |
1331 |
1270 |
24.02 |
|
|
|
28 |
Bu |
1116 |
1066 |
13.40 |
|
|
|
29 |
Bu |
890 |
850 |
373.91 |
|
|
|
30 |
Bu |
267 |
255 |
16.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24492.8 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 23383.3 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.187 |
|
|
|
2 |
C |
-0.187 |
|
|
|
3 |
N |
-0.557 |
|
|
|
4 |
N |
-0.557 |
|
|
|
5 |
H |
0.248 |
|
|
|
6 |
H |
0.248 |
|
|
|
7 |
H |
0.248 |
|
|
|
8 |
H |
0.248 |
|
|
|
9 |
H |
0.124 |
|
|
|
10 |
H |
0.124 |
|
|
|
11 |
H |
0.124 |
|
|
|
12 |
H |
0.124 |
|
|
|
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 |
-23.519 |
-4.512 |
0.000 |
y |
-4.512 |
-34.678 |
0.000 |
z |
0.000 |
0.000 |
-23.013 |
|
Traceless |
| x | y | z |
x |
5.326 |
-4.512 |
0.000 |
y |
-4.512 |
-11.412 |
0.000 |
z |
0.000 |
0.000 |
6.086 |
|
Polar |
3z2-r2 | 12.172 |
x2-y2 | 11.159 |
xy | -4.512 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.485 |
-0.638 |
0.000 |
y |
-0.638 |
5.981 |
0.000 |
z |
0.000 |
0.000 |
5.388 |
<r2> (average value of r
2) Å
2
<r2> |
105.764 |
(<r2>)1/2 |
10.284 |