Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
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 |
3253 |
3115 |
0.70 |
|
|
|
2 |
A1 |
3246 |
3109 |
1.69 |
|
|
|
3 |
A1 |
3217 |
3081 |
4.45 |
|
|
|
4 |
A1 |
1629 |
1560 |
24.38 |
|
|
|
5 |
A1 |
1443 |
1382 |
14.19 |
|
|
|
6 |
A1 |
1145 |
1097 |
21.86 |
|
|
|
7 |
A1 |
1098 |
1051 |
12.97 |
|
|
|
8 |
A1 |
1010 |
967 |
3.99 |
|
|
|
9 |
A1 |
674 |
645 |
1.75 |
|
|
|
10 |
A1 |
402 |
385 |
3.19 |
|
|
|
11 |
A1 |
197 |
188 |
0.41 |
|
|
|
12 |
A2 |
907 |
869 |
0.00 |
|
|
|
13 |
A2 |
542 |
519 |
0.00 |
|
|
|
14 |
A2 |
204 |
196 |
0.00 |
|
|
|
15 |
B1 |
981 |
939 |
0.02 |
|
|
|
16 |
B1 |
883 |
846 |
9.38 |
|
|
|
17 |
B1 |
787 |
753 |
37.79 |
|
|
|
18 |
B1 |
674 |
645 |
9.46 |
|
|
|
19 |
B1 |
443 |
424 |
3.49 |
|
|
|
20 |
B1 |
168 |
161 |
0.05 |
|
|
|
21 |
B2 |
3242 |
3104 |
0.52 |
|
|
|
22 |
B2 |
1632 |
1563 |
70.43 |
|
|
|
23 |
B2 |
1493 |
1430 |
69.75 |
|
|
|
24 |
B2 |
1372 |
1314 |
0.00 |
|
|
|
25 |
B2 |
1285 |
1230 |
4.46 |
|
|
|
26 |
B2 |
1180 |
1130 |
0.26 |
|
|
|
27 |
B2 |
1101 |
1055 |
19.90 |
|
|
|
28 |
B2 |
794 |
761 |
79.57 |
|
|
|
29 |
B2 |
432 |
414 |
4.08 |
|
|
|
30 |
B2 |
368 |
352 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17899.1 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 17141.9 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.022 |
|
|
|
2 |
C |
0.098 |
|
|
|
3 |
C |
0.098 |
|
|
|
4 |
C |
-0.153 |
|
|
|
5 |
C |
-0.153 |
|
|
|
6 |
C |
0.195 |
|
|
|
7 |
Cl |
-0.068 |
|
|
|
8 |
Cl |
-0.068 |
|
|
|
9 |
H |
0.010 |
|
|
|
10 |
H |
0.004 |
|
|
|
11 |
H |
0.004 |
|
|
|
12 |
H |
0.011 |
|
|
|
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 |
1.618 |
1.618 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.485 |
0.000 |
0.000 |
y |
0.000 |
-61.935 |
0.000 |
z |
0.000 |
0.000 |
-53.821 |
|
Traceless |
| x | y | z |
x |
-4.606 |
0.000 |
0.000 |
y |
0.000 |
-3.782 |
0.000 |
z |
0.000 |
0.000 |
8.388 |
|
Polar |
3z2-r2 | 16.776 |
x2-y2 | -0.550 |
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 |
4.744 |
0.000 |
0.000 |
y |
0.000 |
17.240 |
0.000 |
z |
0.000 |
0.000 |
13.541 |
<r2> (average value of r
2) Å
2
<r2> |
431.952 |
(<r2>)1/2 |
20.783 |