Vibrational Frequencies calculated at B3PW91/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3231 |
3111 |
0.72 |
|
|
|
2 |
A1 |
3222 |
3104 |
1.37 |
|
|
|
3 |
A1 |
3194 |
3076 |
4.27 |
|
|
|
4 |
A1 |
1629 |
1569 |
27.44 |
|
|
|
5 |
A1 |
1446 |
1392 |
15.20 |
|
|
|
6 |
A1 |
1141 |
1099 |
24.34 |
|
|
|
7 |
A1 |
1101 |
1060 |
16.25 |
|
|
|
8 |
A1 |
1010 |
972 |
5.52 |
|
|
|
9 |
A1 |
675 |
650 |
2.09 |
|
|
|
10 |
A1 |
403 |
388 |
3.23 |
|
|
|
11 |
A1 |
199 |
192 |
0.18 |
|
|
|
12 |
A2 |
905 |
871 |
0.00 |
|
|
|
13 |
A2 |
545 |
525 |
0.00 |
|
|
|
14 |
A2 |
202 |
195 |
0.00 |
|
|
|
15 |
B1 |
989 |
953 |
0.03 |
|
|
|
16 |
B1 |
879 |
847 |
11.15 |
|
|
|
17 |
B1 |
784 |
755 |
40.83 |
|
|
|
18 |
B1 |
690 |
664 |
25.36 |
|
|
|
19 |
B1 |
445 |
428 |
6.87 |
|
|
|
20 |
B1 |
168 |
161 |
0.24 |
|
|
|
21 |
B2 |
3218 |
3099 |
0.46 |
|
|
|
22 |
B2 |
1631 |
1570 |
83.24 |
|
|
|
23 |
B2 |
1494 |
1439 |
81.51 |
|
|
|
24 |
B2 |
1349 |
1299 |
0.23 |
|
|
|
25 |
B2 |
1290 |
1242 |
2.95 |
|
|
|
26 |
B2 |
1186 |
1142 |
0.30 |
|
|
|
27 |
B2 |
1102 |
1062 |
25.76 |
|
|
|
28 |
B2 |
794 |
765 |
96.21 |
|
|
|
29 |
B2 |
434 |
418 |
4.41 |
|
|
|
30 |
B2 |
372 |
358 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17862.0 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 17202.9 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.108 |
|
|
|
2 |
C |
0.024 |
|
|
|
3 |
C |
0.024 |
|
|
|
4 |
C |
-0.267 |
|
|
|
5 |
C |
-0.267 |
|
|
|
6 |
C |
0.142 |
|
|
|
7 |
Cl |
-0.045 |
|
|
|
8 |
Cl |
-0.045 |
|
|
|
9 |
H |
0.122 |
|
|
|
10 |
H |
0.134 |
|
|
|
11 |
H |
0.134 |
|
|
|
12 |
H |
0.153 |
|
|
|
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 |
1.775 |
1.775 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.055 |
0.000 |
0.000 |
y |
0.000 |
-62.254 |
0.000 |
z |
0.000 |
0.000 |
-53.258 |
|
Traceless |
| x | y | z |
x |
-5.299 |
0.000 |
0.000 |
y |
0.000 |
-4.098 |
0.000 |
z |
0.000 |
0.000 |
9.397 |
|
Polar |
3z2-r2 | 18.793 |
x2-y2 | -0.800 |
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 |
17.853 |
0.000 |
z |
0.000 |
0.000 |
13.678 |
<r2> (average value of r
2) Å
2
<r2> |
427.457 |
(<r2>)1/2 |
20.675 |