Vibrational Frequencies calculated at BLYP/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 |
3151 |
3156 |
0.17 |
|
|
|
2 |
A1 |
3139 |
3144 |
2.71 |
|
|
|
3 |
A1 |
3106 |
3111 |
6.61 |
|
|
|
4 |
A1 |
1557 |
1559 |
25.26 |
|
|
|
5 |
A1 |
1390 |
1392 |
10.90 |
|
|
|
6 |
A1 |
1087 |
1088 |
15.69 |
|
|
|
7 |
A1 |
1058 |
1059 |
22.45 |
|
|
|
8 |
A1 |
979 |
981 |
4.24 |
|
|
|
9 |
A1 |
651 |
652 |
2.08 |
|
|
|
10 |
A1 |
382 |
382 |
4.17 |
|
|
|
11 |
A1 |
190 |
190 |
0.39 |
|
|
|
12 |
A2 |
879 |
881 |
0.00 |
|
|
|
13 |
A2 |
528 |
529 |
0.00 |
|
|
|
14 |
A2 |
196 |
197 |
0.00 |
|
|
|
15 |
B1 |
958 |
960 |
0.11 |
|
|
|
16 |
B1 |
865 |
867 |
8.70 |
|
|
|
17 |
B1 |
765 |
766 |
24.89 |
|
|
|
18 |
B1 |
670 |
672 |
11.49 |
|
|
|
19 |
B1 |
433 |
433 |
2.87 |
|
|
|
20 |
B1 |
161 |
161 |
0.01 |
|
|
|
21 |
B2 |
3135 |
3140 |
1.69 |
|
|
|
22 |
B2 |
1556 |
1558 |
70.86 |
|
|
|
23 |
B2 |
1435 |
1437 |
70.05 |
|
|
|
24 |
B2 |
1316 |
1318 |
0.09 |
|
|
|
25 |
B2 |
1242 |
1244 |
4.82 |
|
|
|
26 |
B2 |
1144 |
1146 |
0.31 |
|
|
|
27 |
B2 |
1054 |
1056 |
22.41 |
|
|
|
28 |
B2 |
751 |
752 |
90.28 |
|
|
|
29 |
B2 |
415 |
416 |
7.02 |
|
|
|
30 |
B2 |
356 |
356 |
0.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17274.5 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 17302.2 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.059 |
|
|
|
2 |
C |
0.133 |
|
|
|
3 |
C |
0.133 |
|
|
|
4 |
C |
-0.118 |
|
|
|
5 |
C |
-0.118 |
|
|
|
6 |
C |
0.216 |
|
|
|
7 |
Cl |
-0.078 |
|
|
|
8 |
Cl |
-0.078 |
|
|
|
9 |
H |
-0.032 |
|
|
|
10 |
H |
-0.041 |
|
|
|
11 |
H |
-0.041 |
|
|
|
12 |
H |
-0.035 |
|
|
|
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 |
1.557 |
1.557 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-61.908 |
0.000 |
0.000 |
y |
0.000 |
-61.773 |
0.000 |
z |
0.000 |
0.000 |
-53.930 |
|
Traceless |
| x | y | z |
x |
-4.057 |
0.000 |
0.000 |
y |
0.000 |
-3.854 |
0.000 |
z |
0.000 |
0.000 |
7.910 |
|
Polar |
3z2-r2 | 15.821 |
x2-y2 | -0.135 |
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 |
4.811 |
0.000 |
0.000 |
y |
0.000 |
18.305 |
0.000 |
z |
0.000 |
0.000 |
14.177 |
<r2> (average value of r
2) Å
2
<r2> |
439.090 |
(<r2>)1/2 |
20.954 |