Vibrational Frequencies calculated at B3PW91/3-21G*
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' |
3169 |
3040 |
13.20 |
|
|
|
2 |
A' |
3151 |
3023 |
0.99 |
|
|
|
3 |
A' |
3142 |
3015 |
8.92 |
|
|
|
4 |
A' |
3056 |
2932 |
13.14 |
|
|
|
5 |
A' |
3048 |
2924 |
17.56 |
|
|
|
6 |
A' |
1748 |
1677 |
12.30 |
|
|
|
7 |
A' |
1549 |
1486 |
14.92 |
|
|
|
8 |
A' |
1539 |
1477 |
0.33 |
|
|
|
9 |
A' |
1460 |
1400 |
9.82 |
|
|
|
10 |
A' |
1457 |
1398 |
8.84 |
|
|
|
11 |
A' |
1362 |
1307 |
25.63 |
|
|
|
12 |
A' |
1184 |
1136 |
19.34 |
|
|
|
13 |
A' |
1094 |
1050 |
8.41 |
|
|
|
14 |
A' |
1076 |
1032 |
21.91 |
|
|
|
15 |
A' |
920 |
883 |
33.15 |
|
|
|
16 |
A' |
598 |
573 |
26.61 |
|
|
|
17 |
A' |
538 |
516 |
0.22 |
|
|
|
18 |
A' |
346 |
332 |
0.71 |
|
|
|
19 |
A' |
243 |
233 |
1.34 |
|
|
|
20 |
A" |
3120 |
2993 |
8.66 |
|
|
|
21 |
A" |
3098 |
2972 |
14.31 |
|
|
|
22 |
A" |
1548 |
1485 |
10.66 |
|
|
|
23 |
A" |
1532 |
1470 |
14.49 |
|
|
|
24 |
A" |
1111 |
1066 |
5.01 |
|
|
|
25 |
A" |
1097 |
1053 |
0.23 |
|
|
|
26 |
A" |
844 |
810 |
19.73 |
|
|
|
27 |
A" |
476 |
457 |
2.73 |
|
|
|
28 |
A" |
249 |
239 |
3.24 |
|
|
|
29 |
A" |
189 |
182 |
2.10 |
|
|
|
30 |
A" |
107 |
102 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22024.1 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 21130.0 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.228 |
|
|
|
2 |
Cl |
0.003 |
|
|
|
3 |
C |
-0.672 |
|
|
|
4 |
C |
-0.645 |
|
|
|
5 |
H |
0.244 |
|
|
|
6 |
H |
0.244 |
|
|
|
7 |
C |
-0.153 |
|
|
|
8 |
C |
-0.180 |
|
|
|
9 |
H |
0.224 |
|
|
|
10 |
H |
0.247 |
|
|
|
11 |
H |
0.230 |
|
|
|
12 |
H |
0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.430 |
1.160 |
0.000 |
1.842 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.460 |
-1.258 |
0.000 |
y |
-1.258 |
-35.246 |
0.000 |
z |
0.000 |
0.000 |
-39.673 |
|
Traceless |
| x | y | z |
x |
1.000 |
-1.258 |
0.000 |
y |
-1.258 |
2.820 |
0.000 |
z |
0.000 |
0.000 |
-3.820 |
|
Polar |
3z2-r2 | -7.641 |
x2-y2 | -1.214 |
xy | -1.258 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
172.356 |
(<r2>)1/2 |
13.128 |