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 |
3173 |
3019 |
8.51 |
|
|
|
2 |
A |
3164 |
3010 |
5.82 |
|
|
|
3 |
A |
3147 |
2994 |
14.43 |
|
|
|
4 |
A |
3103 |
2952 |
18.01 |
|
|
|
5 |
A |
3093 |
2943 |
21.76 |
|
|
|
6 |
A |
3076 |
2927 |
5.79 |
|
|
|
7 |
A |
1865 |
1774 |
362.27 |
|
|
|
8 |
A |
1515 |
1441 |
0.49 |
|
|
|
9 |
A |
1499 |
1426 |
6.88 |
|
|
|
10 |
A |
1470 |
1399 |
8.24 |
|
|
|
11 |
A |
1373 |
1307 |
0.38 |
|
|
|
12 |
A |
1326 |
1262 |
7.05 |
|
|
|
13 |
A |
1319 |
1255 |
4.92 |
|
|
|
14 |
A |
1259 |
1198 |
2.43 |
|
|
|
15 |
A |
1203 |
1145 |
1.07 |
|
|
|
16 |
A |
1127 |
1073 |
11.24 |
|
|
|
17 |
A |
1088 |
1035 |
66.53 |
|
|
|
18 |
A |
1046 |
996 |
42.56 |
|
|
|
19 |
A |
1041 |
991 |
3.48 |
|
|
|
20 |
A |
937 |
891 |
8.74 |
|
|
|
21 |
A |
880 |
837 |
9.11 |
|
|
|
22 |
A |
848 |
807 |
12.67 |
|
|
|
23 |
A |
714 |
680 |
2.14 |
|
|
|
24 |
A |
639 |
608 |
38.03 |
|
|
|
25 |
A |
606 |
577 |
10.76 |
|
|
|
26 |
A |
486 |
462 |
0.77 |
|
|
|
27 |
A |
480 |
456 |
2.10 |
|
|
|
28 |
A |
406 |
386 |
3.13 |
|
|
|
29 |
A |
230 |
219 |
1.52 |
|
|
|
30 |
A |
132 |
125 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21120.9 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 20096.5 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 |
C |
-0.303 |
|
|
|
2 |
H |
0.178 |
|
|
|
3 |
H |
0.176 |
|
|
|
4 |
C |
-0.281 |
|
|
|
5 |
H |
0.151 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
C |
-0.428 |
|
|
|
8 |
H |
0.176 |
|
|
|
9 |
H |
0.178 |
|
|
|
10 |
C |
0.260 |
|
|
|
11 |
O |
-0.428 |
|
|
|
12 |
S |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.716 |
1.866 |
0.392 |
4.177 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.306 |
-0.361 |
-0.037 |
y |
-0.361 |
-41.998 |
0.139 |
z |
-0.037 |
0.139 |
-41.739 |
|
Traceless |
| x | y | z |
x |
-4.437 |
-0.361 |
-0.037 |
y |
-0.361 |
2.024 |
0.139 |
z |
-0.037 |
0.139 |
2.413 |
|
Polar |
3z2-r2 | 4.826 |
x2-y2 | -4.308 |
xy | -0.361 |
xz | -0.037 |
yz | 0.139 |
|
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> |
177.828 |
(<r2>)1/2 |
13.335 |