Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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 |
3207 |
3053 |
1.42 |
|
|
|
2 |
A |
3165 |
3012 |
17.38 |
|
|
|
3 |
A |
3152 |
3000 |
30.76 |
|
|
|
4 |
A |
3137 |
2986 |
9.86 |
|
|
|
5 |
A |
3130 |
2979 |
0.91 |
|
|
|
6 |
A |
3117 |
2966 |
1.31 |
|
|
|
7 |
A |
3072 |
2924 |
30.57 |
|
|
|
8 |
A |
3071 |
2923 |
8.01 |
|
|
|
9 |
A |
1515 |
1442 |
9.94 |
|
|
|
10 |
A |
1506 |
1434 |
9.93 |
|
|
|
11 |
A |
1490 |
1418 |
5.26 |
|
|
|
12 |
A |
1485 |
1413 |
6.35 |
|
|
|
13 |
A |
1427 |
1358 |
5.20 |
|
|
|
14 |
A |
1410 |
1342 |
0.93 |
|
|
|
15 |
A |
1349 |
1284 |
5.72 |
|
|
|
16 |
A |
1335 |
1271 |
3.87 |
|
|
|
17 |
A |
1310 |
1247 |
9.46 |
|
|
|
18 |
A |
1258 |
1197 |
11.35 |
|
|
|
19 |
A |
1219 |
1160 |
10.88 |
|
|
|
20 |
A |
1144 |
1089 |
0.92 |
|
|
|
21 |
A |
1112 |
1058 |
1.78 |
|
|
|
22 |
A |
1079 |
1027 |
4.18 |
|
|
|
23 |
A |
1054 |
1003 |
1.11 |
|
|
|
24 |
A |
959 |
913 |
11.17 |
|
|
|
25 |
A |
847 |
806 |
8.30 |
|
|
|
26 |
A |
823 |
784 |
7.81 |
|
|
|
27 |
A |
757 |
721 |
57.92 |
|
|
|
28 |
A |
675 |
643 |
38.72 |
|
|
|
29 |
A |
466 |
443 |
1.88 |
|
|
|
30 |
A |
390 |
371 |
1.69 |
|
|
|
31 |
A |
299 |
284 |
0.05 |
|
|
|
32 |
A |
243 |
231 |
0.43 |
|
|
|
33 |
A |
219 |
209 |
2.80 |
|
|
|
34 |
A |
190 |
181 |
3.75 |
|
|
|
35 |
A |
116 |
110 |
3.73 |
|
|
|
36 |
A |
94 |
89 |
1.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25411.1 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 24186.3 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.181 |
|
|
|
2 |
H |
0.233 |
|
|
|
3 |
H |
0.229 |
|
|
|
4 |
C |
-0.545 |
|
|
|
5 |
H |
0.229 |
|
|
|
6 |
Cl |
-0.071 |
|
|
|
7 |
C |
-0.071 |
|
|
|
8 |
C |
-0.232 |
|
|
|
9 |
H |
0.185 |
|
|
|
10 |
H |
0.175 |
|
|
|
11 |
H |
0.168 |
|
|
|
12 |
C |
-0.662 |
|
|
|
13 |
H |
0.189 |
|
|
|
14 |
Cl |
-0.007 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.326 |
0.680 |
0.254 |
0.795 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.030 |
3.529 |
-0.280 |
y |
3.529 |
-51.287 |
-0.175 |
z |
-0.280 |
-0.175 |
-50.777 |
|
Traceless |
| x | y | z |
x |
-6.999 |
3.529 |
-0.280 |
y |
3.529 |
3.117 |
-0.175 |
z |
-0.280 |
-0.175 |
3.882 |
|
Polar |
3z2-r2 | 7.764 |
x2-y2 | -6.744 |
xy | 3.529 |
xz | -0.280 |
yz | -0.175 |
|
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> |
322.116 |
(<r2>)1/2 |
17.948 |