Vibrational Frequencies calculated at B3PW91/aug-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 |
3226 |
3112 |
2.93 |
|
|
|
2 |
A1 |
3210 |
3097 |
5.69 |
|
|
|
3 |
A1 |
1626 |
1568 |
5.45 |
|
|
|
4 |
A1 |
1483 |
1430 |
64.73 |
|
|
|
5 |
A1 |
1352 |
1305 |
1.26 |
|
|
|
6 |
A1 |
1173 |
1132 |
3.77 |
|
|
|
7 |
A1 |
1153 |
1112 |
42.17 |
|
|
|
8 |
A1 |
1061 |
1024 |
8.73 |
|
|
|
9 |
A1 |
670 |
646 |
15.21 |
|
|
|
10 |
A1 |
484 |
467 |
6.60 |
|
|
|
11 |
A1 |
200 |
193 |
0.02 |
|
|
|
12 |
A2 |
986 |
951 |
0.00 |
|
|
|
13 |
A2 |
864 |
833 |
0.00 |
|
|
|
14 |
A2 |
710 |
685 |
0.00 |
|
|
|
15 |
A2 |
526 |
507 |
0.00 |
|
|
|
16 |
A2 |
136 |
131 |
0.00 |
|
|
|
17 |
B1 |
954 |
920 |
1.51 |
|
|
|
18 |
B1 |
757 |
730 |
64.55 |
|
|
|
19 |
B1 |
447 |
431 |
5.22 |
|
|
|
20 |
B1 |
236 |
228 |
1.14 |
|
|
|
21 |
B2 |
3222 |
3108 |
1.82 |
|
|
|
22 |
B2 |
3198 |
3085 |
1.16 |
|
|
|
23 |
B2 |
1629 |
1572 |
8.70 |
|
|
|
24 |
B2 |
1449 |
1397 |
18.35 |
|
|
|
25 |
B2 |
1261 |
1216 |
2.66 |
|
|
|
26 |
B2 |
1146 |
1105 |
0.69 |
|
|
|
27 |
B2 |
1028 |
992 |
37.39 |
|
|
|
28 |
B2 |
749 |
722 |
17.67 |
|
|
|
29 |
B2 |
428 |
413 |
0.55 |
|
|
|
30 |
B2 |
337 |
325 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17849.6 cm
-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 17217.7 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.293 |
|
|
|
2 |
C |
0.293 |
|
|
|
3 |
C |
0.562 |
|
|
|
4 |
C |
0.562 |
|
|
|
5 |
C |
0.528 |
|
|
|
6 |
C |
0.528 |
|
|
|
7 |
Cl |
-0.236 |
|
|
|
8 |
Cl |
-0.236 |
|
|
|
9 |
H |
-0.570 |
|
|
|
10 |
H |
-0.570 |
|
|
|
11 |
H |
-0.577 |
|
|
|
12 |
H |
-0.577 |
|
|
|
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 |
2.562 |
2.562 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.734 |
0.000 |
0.000 |
y |
0.000 |
-55.978 |
0.000 |
z |
0.000 |
0.000 |
-54.741 |
|
Traceless |
| x | y | z |
x |
-7.374 |
0.000 |
0.000 |
y |
0.000 |
2.759 |
0.000 |
z |
0.000 |
0.000 |
4.615 |
|
Polar |
3z2-r2 | 9.230 |
x2-y2 | -6.756 |
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 |
8.684 |
0.000 |
0.000 |
y |
0.000 |
16.117 |
0.000 |
z |
0.000 |
0.000 |
18.646 |
<r2> (average value of r
2) Å
2
<r2> |
362.040 |
(<r2>)1/2 |
19.027 |