Vibrational Frequencies calculated at mPW1PW91/6-31G*
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 |
3214 |
3048 |
2.72 |
|
|
|
2 |
A |
3173 |
3009 |
17.81 |
|
|
|
3 |
A |
3160 |
2996 |
32.22 |
|
|
|
4 |
A |
3147 |
2984 |
11.01 |
|
|
|
5 |
A |
3140 |
2978 |
0.71 |
|
|
|
6 |
A |
3123 |
2962 |
1.70 |
|
|
|
7 |
A |
3083 |
2924 |
27.41 |
|
|
|
8 |
A |
3080 |
2921 |
6.45 |
|
|
|
9 |
A |
1540 |
1460 |
8.63 |
|
|
|
10 |
A |
1531 |
1452 |
7.99 |
|
|
|
11 |
A |
1513 |
1435 |
4.74 |
|
|
|
12 |
A |
1508 |
1430 |
5.55 |
|
|
|
13 |
A |
1448 |
1373 |
4.28 |
|
|
|
14 |
A |
1427 |
1353 |
0.47 |
|
|
|
15 |
A |
1365 |
1294 |
5.00 |
|
|
|
16 |
A |
1351 |
1282 |
4.10 |
|
|
|
17 |
A |
1324 |
1256 |
9.83 |
|
|
|
18 |
A |
1272 |
1207 |
12.11 |
|
|
|
19 |
A |
1231 |
1167 |
11.01 |
|
|
|
20 |
A |
1151 |
1092 |
1.23 |
|
|
|
21 |
A |
1122 |
1064 |
1.81 |
|
|
|
22 |
A |
1088 |
1032 |
3.84 |
|
|
|
23 |
A |
1061 |
1006 |
0.83 |
|
|
|
24 |
A |
967 |
917 |
11.88 |
|
|
|
25 |
A |
853 |
809 |
8.76 |
|
|
|
26 |
A |
829 |
786 |
8.10 |
|
|
|
27 |
A |
762 |
723 |
57.15 |
|
|
|
28 |
A |
679 |
644 |
38.84 |
|
|
|
29 |
A |
466 |
442 |
2.05 |
|
|
|
30 |
A |
391 |
370 |
1.63 |
|
|
|
31 |
A |
300 |
284 |
0.06 |
|
|
|
32 |
A |
244 |
232 |
0.56 |
|
|
|
33 |
A |
221 |
210 |
2.82 |
|
|
|
34 |
A |
191 |
181 |
3.90 |
|
|
|
35 |
A |
118 |
112 |
3.89 |
|
|
|
36 |
A |
96 |
91 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25584.8 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 24262.1 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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.186 |
|
|
|
2 |
H |
0.245 |
|
|
|
3 |
H |
0.236 |
|
|
|
4 |
C |
-0.425 |
|
|
|
5 |
H |
0.234 |
|
|
|
6 |
Cl |
-0.066 |
|
|
|
7 |
C |
-0.265 |
|
|
|
8 |
C |
-0.316 |
|
|
|
9 |
H |
0.196 |
|
|
|
10 |
H |
0.182 |
|
|
|
11 |
H |
0.175 |
|
|
|
12 |
C |
-0.524 |
|
|
|
13 |
H |
0.205 |
|
|
|
14 |
Cl |
-0.063 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.326 |
0.647 |
0.240 |
0.763 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.225 |
3.483 |
-0.269 |
y |
3.483 |
-50.528 |
-0.197 |
z |
-0.269 |
-0.197 |
-50.054 |
|
Traceless |
| x | y | z |
x |
-6.934 |
3.483 |
-0.269 |
y |
3.483 |
3.111 |
-0.197 |
z |
-0.269 |
-0.197 |
3.823 |
|
Polar |
3z2-r2 | 7.646 |
x2-y2 | -6.697 |
xy | 3.483 |
xz | -0.269 |
yz | -0.197 |
|
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> |
321.495 |
(<r2>)1/2 |
17.930 |