Vibrational Frequencies calculated at M06-2X/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 |
3218 |
3047 |
0.00 |
|
|
|
2 |
Ag |
3104 |
2939 |
0.00 |
|
|
|
3 |
Ag |
1890 |
1789 |
0.00 |
|
|
|
4 |
Ag |
1490 |
1411 |
0.00 |
|
|
|
5 |
Ag |
1431 |
1355 |
0.00 |
|
|
|
6 |
Ag |
1322 |
1252 |
0.00 |
|
|
|
7 |
Ag |
1029 |
975 |
0.00 |
|
|
|
8 |
Ag |
708 |
671 |
0.00 |
|
|
|
9 |
Ag |
537 |
509 |
0.00 |
|
|
|
10 |
Ag |
365 |
345 |
0.00 |
|
|
|
11 |
Au |
3174 |
3006 |
2.21 |
|
|
|
12 |
Au |
1492 |
1412 |
21.72 |
|
|
|
13 |
Au |
981 |
929 |
5.69 |
|
|
|
14 |
Au |
356 |
337 |
5.47 |
|
|
|
15 |
Au |
168 |
159 |
0.14 |
|
|
|
16 |
Au |
73 |
69 |
10.24 |
|
|
|
17 |
Bg |
3174 |
3006 |
0.00 |
|
|
|
18 |
Bg |
1496 |
1416 |
0.00 |
|
|
|
19 |
Bg |
1084 |
1027 |
0.00 |
|
|
|
20 |
Bg |
631 |
597 |
0.00 |
|
|
|
21 |
Bg |
166 |
157 |
0.00 |
|
|
|
22 |
Bu |
3218 |
3048 |
7.12 |
|
|
|
23 |
Bu |
3104 |
2939 |
0.23 |
|
|
|
24 |
Bu |
1882 |
1782 |
236.32 |
|
|
|
25 |
Bu |
1491 |
1412 |
26.40 |
|
|
|
26 |
Bu |
1416 |
1341 |
70.46 |
|
|
|
27 |
Bu |
1154 |
1093 |
87.27 |
|
|
|
28 |
Bu |
936 |
887 |
13.16 |
|
|
|
29 |
Bu |
546 |
517 |
43.63 |
|
|
|
30 |
Bu |
242 |
229 |
17.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20937.5 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 19827.8 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 M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.373 |
|
|
|
2 |
C |
0.373 |
|
|
|
3 |
C |
-0.558 |
|
|
|
4 |
C |
-0.558 |
|
|
|
5 |
O |
-0.419 |
|
|
|
6 |
O |
-0.419 |
|
|
|
7 |
H |
0.197 |
|
|
|
8 |
H |
0.197 |
|
|
|
9 |
H |
0.203 |
|
|
|
10 |
H |
0.203 |
|
|
|
11 |
H |
0.203 |
|
|
|
12 |
H |
0.203 |
|
|
|
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 |
-38.148 |
7.087 |
0.000 |
y |
7.087 |
-36.276 |
0.000 |
z |
0.000 |
0.000 |
-33.317 |
|
Traceless |
| x | y | z |
x |
-3.352 |
7.087 |
0.000 |
y |
7.087 |
-0.543 |
0.000 |
z |
0.000 |
0.000 |
3.895 |
|
Polar |
3z2-r2 | 7.790 |
x2-y2 | -1.872 |
xy | 7.087 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.835 |
-0.047 |
0.000 |
y |
-0.047 |
7.005 |
0.000 |
z |
0.000 |
0.000 |
4.664 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |