Vibrational Frequencies calculated at B1B95/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 |
A' |
3189 |
3065 |
1.99 |
|
|
|
2 |
A' |
3134 |
3013 |
2.28 |
|
|
|
3 |
A' |
3110 |
2989 |
11.93 |
|
|
|
4 |
A' |
1460 |
1404 |
5.31 |
|
|
|
5 |
A' |
1308 |
1257 |
15.01 |
|
|
|
6 |
A' |
1253 |
1205 |
2.08 |
|
|
|
7 |
A' |
1176 |
1131 |
19.24 |
|
|
|
8 |
A' |
1037 |
997 |
1.35 |
|
|
|
9 |
A' |
880 |
845 |
14.18 |
|
|
|
10 |
A' |
810 |
779 |
2.87 |
|
|
|
11 |
A' |
726 |
698 |
110.70 |
|
|
|
12 |
A' |
386 |
371 |
0.11 |
|
|
|
13 |
A' |
338 |
325 |
0.50 |
|
|
|
14 |
A' |
157 |
151 |
7.85 |
|
|
|
15 |
A' |
84 |
81 |
0.97 |
|
|
|
16 |
A" |
3186 |
3062 |
0.40 |
|
|
|
17 |
A" |
3111 |
2990 |
0.16 |
|
|
|
18 |
A" |
1441 |
1385 |
6.98 |
|
|
|
19 |
A" |
1388 |
1334 |
0.06 |
|
|
|
20 |
A" |
1259 |
1210 |
2.70 |
|
|
|
21 |
A" |
1155 |
1110 |
0.00 |
|
|
|
22 |
A" |
1130 |
1086 |
0.96 |
|
|
|
23 |
A" |
856 |
823 |
5.02 |
|
|
|
24 |
A" |
759 |
730 |
15.24 |
|
|
|
25 |
A" |
269 |
259 |
10.31 |
|
|
|
26 |
A" |
247 |
237 |
1.30 |
|
|
|
27 |
A" |
27 |
26 |
1.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16936.8 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 16279.7 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.155 |
|
|
|
2 |
C |
-0.011 |
|
|
|
3 |
C |
-0.011 |
|
|
|
4 |
Cl |
-0.091 |
|
|
|
5 |
Cl |
-0.101 |
|
|
|
6 |
Cl |
-0.101 |
|
|
|
7 |
H |
0.094 |
|
|
|
8 |
H |
0.100 |
|
|
|
9 |
H |
0.100 |
|
|
|
10 |
H |
0.088 |
|
|
|
11 |
H |
0.088 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.206 |
1.540 |
0.000 |
1.554 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-55.146 |
-2.063 |
0.000 |
y |
-2.063 |
-61.263 |
0.000 |
z |
0.000 |
0.000 |
-56.870 |
|
Traceless |
| x | y | z |
x |
3.921 |
-2.063 |
0.000 |
y |
-2.063 |
-5.255 |
0.000 |
z |
0.000 |
0.000 |
1.335 |
|
Polar |
3z2-r2 | 2.669 |
x2-y2 | 6.117 |
xy | -2.063 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.581 |
0.966 |
0.000 |
y |
0.966 |
12.548 |
0.000 |
z |
0.000 |
0.000 |
8.271 |
<r2> (average value of r
2) Å
2
<r2> |
360.939 |
(<r2>)1/2 |
18.998 |