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 |
0.09 |
|
|
|
2 |
A1 |
3223 |
3103 |
3.81 |
|
|
|
3 |
A1 |
3194 |
3075 |
6.09 |
|
|
|
4 |
A1 |
1633 |
1572 |
27.56 |
|
|
|
5 |
A1 |
1451 |
1397 |
14.51 |
|
|
|
6 |
A1 |
1144 |
1101 |
22.99 |
|
|
|
7 |
A1 |
1104 |
1063 |
17.62 |
|
|
|
8 |
A1 |
1011 |
974 |
5.40 |
|
|
|
9 |
A1 |
676 |
651 |
2.12 |
|
|
|
10 |
A1 |
403 |
388 |
3.23 |
|
|
|
11 |
A1 |
199 |
191 |
0.18 |
|
|
|
12 |
A2 |
895 |
862 |
0.00 |
|
|
|
13 |
A2 |
542 |
522 |
0.00 |
|
|
|
14 |
A2 |
202 |
195 |
0.00 |
|
|
|
15 |
B1 |
977 |
940 |
0.07 |
|
|
|
16 |
B1 |
872 |
840 |
12.44 |
|
|
|
17 |
B1 |
779 |
750 |
45.68 |
|
|
|
18 |
B1 |
686 |
661 |
23.59 |
|
|
|
19 |
B1 |
444 |
427 |
6.81 |
|
|
|
20 |
B1 |
168 |
161 |
0.30 |
|
|
|
21 |
B2 |
3218 |
3098 |
2.05 |
|
|
|
22 |
B2 |
1635 |
1574 |
82.92 |
|
|
|
23 |
B2 |
1502 |
1446 |
79.69 |
|
|
|
24 |
B2 |
1353 |
1302 |
0.35 |
|
|
|
25 |
B2 |
1298 |
1250 |
2.29 |
|
|
|
26 |
B2 |
1192 |
1148 |
0.43 |
|
|
|
27 |
B2 |
1108 |
1066 |
26.62 |
|
|
|
28 |
B2 |
795 |
765 |
96.27 |
|
|
|
29 |
B2 |
434 |
418 |
4.36 |
|
|
|
30 |
B2 |
371 |
358 |
0.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17869.6 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 17203.1 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 |
-0.208 |
|
|
|
2 |
C |
-0.111 |
|
|
|
3 |
C |
-0.111 |
|
|
|
4 |
C |
-0.196 |
|
|
|
5 |
C |
-0.196 |
|
|
|
6 |
C |
-0.031 |
|
|
|
7 |
Cl |
-0.051 |
|
|
|
8 |
Cl |
-0.051 |
|
|
|
9 |
H |
0.220 |
|
|
|
10 |
H |
0.237 |
|
|
|
11 |
H |
0.237 |
|
|
|
12 |
H |
0.261 |
|
|
|
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 |
1.792 |
1.792 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.221 |
0.000 |
0.000 |
y |
0.000 |
-62.173 |
0.000 |
z |
0.000 |
0.000 |
-53.129 |
|
Traceless |
| x | y | z |
x |
-5.570 |
0.000 |
0.000 |
y |
0.000 |
-3.997 |
0.000 |
z |
0.000 |
0.000 |
9.568 |
|
Polar |
3z2-r2 | 19.135 |
x2-y2 | -1.049 |
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 |
5.069 |
0.000 |
0.000 |
y |
0.000 |
17.801 |
0.000 |
z |
0.000 |
0.000 |
13.616 |
<r2> (average value of r
2) Å
2
<r2> |
427.531 |
(<r2>)1/2 |
20.677 |