Vibrational Frequencies calculated at M06-2X/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 |
3281 |
3108 |
0.00 |
|
|
|
2 |
Ag |
3190 |
3021 |
0.00 |
|
|
|
3 |
Ag |
3161 |
2994 |
0.00 |
|
|
|
4 |
Ag |
3137 |
2971 |
0.00 |
|
|
|
5 |
Ag |
1733 |
1642 |
0.00 |
|
|
|
6 |
Ag |
1678 |
1589 |
0.00 |
|
|
|
7 |
Ag |
1493 |
1414 |
0.00 |
|
|
|
8 |
Ag |
1378 |
1305 |
0.00 |
|
|
|
9 |
Ag |
1354 |
1283 |
0.00 |
|
|
|
10 |
Ag |
1243 |
1177 |
0.00 |
|
|
|
11 |
Ag |
979 |
928 |
0.00 |
|
|
|
12 |
Ag |
459 |
435 |
0.00 |
|
|
|
13 |
Ag |
369 |
350 |
0.00 |
|
|
|
14 |
Au |
1082 |
1024 |
65.11 |
|
|
|
15 |
Au |
1020 |
966 |
129.44 |
|
|
|
16 |
Au |
989 |
937 |
13.10 |
|
|
|
17 |
Au |
737 |
698 |
16.24 |
|
|
|
18 |
Au |
256 |
242 |
2.92 |
|
|
|
19 |
Au |
79 |
75 |
0.36 |
|
|
|
20 |
Bg |
1061 |
1005 |
0.00 |
|
|
|
21 |
Bg |
1011 |
958 |
0.00 |
|
|
|
22 |
Bg |
941 |
891 |
0.00 |
|
|
|
23 |
Bg |
630 |
597 |
0.00 |
|
|
|
24 |
Bg |
195 |
185 |
0.00 |
|
|
|
25 |
Bu |
3281 |
3108 |
13.15 |
|
|
|
26 |
Bu |
3189 |
3021 |
3.57 |
|
|
|
27 |
Bu |
3162 |
2995 |
26.01 |
|
|
|
28 |
Bu |
3143 |
2977 |
3.59 |
|
|
|
29 |
Bu |
1722 |
1631 |
13.54 |
|
|
|
30 |
Bu |
1521 |
1440 |
4.95 |
|
|
|
31 |
Bu |
1370 |
1298 |
3.93 |
|
|
|
32 |
Bu |
1329 |
1259 |
0.83 |
|
|
|
33 |
Bu |
1173 |
1112 |
9.70 |
|
|
|
34 |
Bu |
1006 |
953 |
3.01 |
|
|
|
35 |
Bu |
572 |
542 |
3.67 |
|
|
|
36 |
Bu |
156 |
148 |
1.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26539.5 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 25138.2 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.202 |
|
|
|
2 |
C |
-0.202 |
|
|
|
3 |
C |
-0.218 |
|
|
|
4 |
C |
-0.218 |
|
|
|
5 |
C |
-0.388 |
|
|
|
6 |
C |
-0.388 |
|
|
|
7 |
H |
0.201 |
|
|
|
8 |
H |
0.201 |
|
|
|
9 |
H |
0.206 |
|
|
|
10 |
H |
0.206 |
|
|
|
11 |
H |
0.204 |
|
|
|
12 |
H |
0.204 |
|
|
|
13 |
H |
0.197 |
|
|
|
14 |
H |
0.197 |
|
|
|
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 |
-33.080 |
-0.080 |
0.000 |
y |
-0.080 |
-32.683 |
0.000 |
z |
0.000 |
0.000 |
-42.395 |
|
Traceless |
| x | y | z |
x |
4.459 |
-0.080 |
0.000 |
y |
-0.080 |
5.054 |
0.000 |
z |
0.000 |
0.000 |
-9.513 |
|
Polar |
3z2-r2 | -19.026 |
x2-y2 | -0.397 |
xy | -0.080 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.722 |
3.720 |
0.000 |
y |
3.720 |
19.284 |
0.000 |
z |
0.000 |
0.000 |
2.413 |
<r2> (average value of r
2) Å
2
<r2> |
256.264 |
(<r2>)1/2 |
16.008 |