Vibrational Frequencies calculated at B3PW91/6-31G*
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' |
3174 |
3037 |
20.77 |
|
|
|
2 |
A' |
3160 |
3023 |
2.19 |
|
|
|
3 |
A' |
3149 |
3013 |
12.20 |
|
|
|
4 |
A' |
3057 |
2924 |
20.24 |
|
|
|
5 |
A' |
3049 |
2917 |
26.14 |
|
|
|
6 |
A' |
1763 |
1687 |
12.34 |
|
|
|
7 |
A' |
1517 |
1451 |
9.58 |
|
|
|
8 |
A' |
1507 |
1442 |
0.93 |
|
|
|
9 |
A' |
1439 |
1376 |
2.47 |
|
|
|
10 |
A' |
1434 |
1372 |
3.63 |
|
|
|
11 |
A' |
1332 |
1274 |
26.79 |
|
|
|
12 |
A' |
1178 |
1127 |
30.69 |
|
|
|
13 |
A' |
1120 |
1071 |
4.26 |
|
|
|
14 |
A' |
1050 |
1004 |
18.08 |
|
|
|
15 |
A' |
920 |
880 |
29.62 |
|
|
|
16 |
A' |
618 |
591 |
27.53 |
|
|
|
17 |
A' |
529 |
506 |
0.28 |
|
|
|
18 |
A' |
344 |
329 |
0.57 |
|
|
|
19 |
A' |
235 |
225 |
1.43 |
|
|
|
20 |
A" |
3124 |
2988 |
11.79 |
|
|
|
21 |
A" |
3103 |
2968 |
18.65 |
|
|
|
22 |
A" |
1510 |
1444 |
7.34 |
|
|
|
23 |
A" |
1494 |
1429 |
10.30 |
|
|
|
24 |
A" |
1081 |
1035 |
1.23 |
|
|
|
25 |
A" |
1065 |
1019 |
0.79 |
|
|
|
26 |
A" |
826 |
790 |
13.48 |
|
|
|
27 |
A" |
478 |
457 |
1.33 |
|
|
|
28 |
A" |
253 |
242 |
1.93 |
|
|
|
29 |
A" |
194 |
186 |
1.76 |
|
|
|
30 |
A" |
117 |
112 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21909.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20960.6 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.186 |
|
|
0.148 |
2 |
Cl |
-0.034 |
|
|
-0.116 |
3 |
C |
-0.560 |
|
|
-0.334 |
4 |
C |
-0.547 |
|
|
-0.474 |
5 |
H |
0.198 |
|
|
0.158 |
6 |
H |
0.198 |
|
|
0.158 |
7 |
C |
-0.057 |
|
|
0.070 |
8 |
C |
-0.123 |
|
|
-0.061 |
9 |
H |
0.168 |
|
|
0.114 |
10 |
H |
0.203 |
|
|
0.110 |
11 |
H |
0.185 |
|
|
0.113 |
12 |
H |
0.185 |
|
|
0.113 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.408 |
1.120 |
0.000 |
1.799 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
1.419 |
1.165 |
0.000 |
1.836 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.505 |
-1.166 |
0.000 |
y |
-1.166 |
-35.284 |
0.000 |
z |
0.000 |
0.000 |
-38.975 |
|
Traceless |
| x | y | z |
x |
0.624 |
-1.166 |
0.000 |
y |
-1.166 |
2.456 |
0.000 |
z |
0.000 |
0.000 |
-3.081 |
|
Polar |
3z2-r2 | -6.162 |
x2-y2 | -1.221 |
xy | -1.166 |
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> |
172.360 |
(<r2>)1/2 |
13.129 |