Vibrational Frequencies calculated at M06-2X/6-311G**
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 |
3228 |
3228 |
0.00 |
|
|
|
2 |
Ag |
1665 |
1665 |
0.00 |
|
|
|
3 |
Ag |
1201 |
1201 |
0.00 |
|
|
|
4 |
Ag |
1138 |
1138 |
0.00 |
|
|
|
5 |
Ag |
767 |
767 |
0.00 |
|
|
|
6 |
Ag |
335 |
335 |
0.00 |
|
|
|
7 |
Au |
996 |
996 |
0.00 |
|
|
|
8 |
Au |
424 |
424 |
0.00 |
|
|
|
9 |
B1g |
846 |
846 |
0.00 |
|
|
|
10 |
B1u |
3214 |
3214 |
0.02 |
|
|
|
11 |
B1u |
1525 |
1525 |
118.05 |
|
|
|
12 |
B1u |
1123 |
1123 |
99.01 |
|
|
|
13 |
B1u |
1028 |
1028 |
70.26 |
|
|
|
14 |
B1u |
558 |
558 |
35.19 |
|
|
|
15 |
B2g |
974 |
974 |
0.00 |
|
|
|
16 |
B2g |
712 |
712 |
0.00 |
|
|
|
17 |
B2g |
299 |
299 |
0.00 |
|
|
|
18 |
B2u |
3226 |
3226 |
0.17 |
|
|
|
19 |
B2u |
1446 |
1446 |
7.40 |
|
|
|
20 |
B2u |
1315 |
1315 |
0.23 |
|
|
|
21 |
B2u |
1131 |
1131 |
4.31 |
|
|
|
22 |
B2u |
222 |
222 |
0.56 |
|
|
|
23 |
B3g |
3215 |
3215 |
0.00 |
|
|
|
24 |
B3g |
1665 |
1665 |
0.00 |
|
|
|
25 |
B3g |
1318 |
1318 |
0.00 |
|
|
|
26 |
B3g |
639 |
639 |
0.00 |
|
|
|
27 |
B3g |
359 |
359 |
0.00 |
|
|
|
28 |
B3u |
845 |
845 |
55.33 |
|
|
|
29 |
B3u |
502 |
502 |
30.13 |
|
|
|
30 |
B3u |
102 |
102 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18009.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18009.1 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 M06-2X/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.278 |
|
|
|
2 |
C |
-0.278 |
|
|
|
3 |
C |
-0.006 |
|
|
|
4 |
C |
-0.006 |
|
|
|
5 |
C |
-0.006 |
|
|
|
6 |
C |
-0.006 |
|
|
|
7 |
Cl |
-0.034 |
|
|
|
8 |
Cl |
-0.034 |
|
|
|
9 |
H |
0.162 |
|
|
|
10 |
H |
0.162 |
|
|
|
11 |
H |
0.162 |
|
|
|
12 |
H |
0.162 |
|
|
|
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 |
-63.700 |
0.000 |
0.000 |
y |
0.000 |
-52.641 |
0.000 |
z |
0.000 |
0.000 |
-66.697 |
|
Traceless |
| x | y | z |
x |
-4.031 |
0.000 |
0.000 |
y |
0.000 |
12.557 |
0.000 |
z |
0.000 |
0.000 |
-8.526 |
|
Polar |
3z2-r2 | -17.053 |
x2-y2 | -11.058 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.147 |
0.000 |
0.000 |
y |
0.000 |
11.697 |
0.000 |
z |
0.000 |
0.000 |
19.550 |
<r2> (average value of r
2) Å
2
<r2> |
462.797 |
(<r2>)1/2 |
21.513 |