Vibrational Frequencies calculated at BLYP/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3129 |
3119 |
3.41 |
|
|
|
2 |
A1 |
3113 |
3103 |
8.49 |
|
|
|
3 |
A1 |
1543 |
1538 |
2.62 |
|
|
|
4 |
A1 |
1439 |
1434 |
52.51 |
|
|
|
5 |
A1 |
1279 |
1274 |
0.86 |
|
|
|
6 |
A1 |
1157 |
1153 |
0.21 |
|
|
|
7 |
A1 |
1091 |
1088 |
47.72 |
|
|
|
8 |
A1 |
1024 |
1020 |
14.31 |
|
|
|
9 |
A1 |
648 |
646 |
14.52 |
|
|
|
10 |
A1 |
456 |
455 |
9.31 |
|
|
|
11 |
A1 |
192 |
191 |
0.04 |
|
|
|
12 |
A2 |
968 |
964 |
0.00 |
|
|
|
13 |
A2 |
847 |
844 |
0.00 |
|
|
|
14 |
A2 |
687 |
685 |
0.00 |
|
|
|
15 |
A2 |
510 |
508 |
0.00 |
|
|
|
16 |
A2 |
130 |
130 |
0.00 |
|
|
|
17 |
B1 |
935 |
932 |
1.44 |
|
|
|
18 |
B1 |
743 |
740 |
59.25 |
|
|
|
19 |
B1 |
436 |
435 |
4.40 |
|
|
|
20 |
B1 |
225 |
225 |
0.92 |
|
|
|
21 |
B2 |
3125 |
3115 |
3.41 |
|
|
|
22 |
B2 |
3101 |
3090 |
1.61 |
|
|
|
23 |
B2 |
1547 |
1541 |
7.84 |
|
|
|
24 |
B2 |
1420 |
1415 |
15.13 |
|
|
|
25 |
B2 |
1242 |
1238 |
4.17 |
|
|
|
26 |
B2 |
1115 |
1111 |
0.71 |
|
|
|
27 |
B2 |
1009 |
1006 |
35.67 |
|
|
|
28 |
B2 |
718 |
715 |
22.36 |
|
|
|
29 |
B2 |
411 |
410 |
1.09 |
|
|
|
30 |
B2 |
325 |
323 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17282.1 cm
-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 17223.3 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 BLYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.315 |
|
|
|
2 |
C |
0.315 |
|
|
|
3 |
C |
-0.590 |
|
|
|
4 |
C |
-0.590 |
|
|
|
5 |
C |
-0.210 |
|
|
|
6 |
C |
-0.210 |
|
|
|
7 |
Cl |
-0.301 |
|
|
|
8 |
Cl |
-0.301 |
|
|
|
9 |
H |
0.387 |
|
|
|
10 |
H |
0.387 |
|
|
|
11 |
H |
0.399 |
|
|
|
12 |
H |
0.399 |
|
|
|
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 |
2.479 |
2.479 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.968 |
0.000 |
0.000 |
y |
0.000 |
-57.477 |
0.000 |
z |
0.000 |
0.000 |
-56.206 |
|
Traceless |
| x | y | z |
x |
-6.126 |
0.000 |
0.000 |
y |
0.000 |
2.110 |
0.000 |
z |
0.000 |
0.000 |
4.017 |
|
Polar |
3z2-r2 | 8.034 |
x2-y2 | -5.491 |
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 |
9.151 |
0.000 |
0.000 |
y |
0.000 |
17.044 |
0.000 |
z |
0.000 |
0.000 |
19.713 |
<r2> (average value of r
2) Å
2
<r2> |
367.317 |
(<r2>)1/2 |
19.166 |