Vibrational Frequencies calculated at PBEPBE/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 |
3103 |
3068 |
5.06 |
|
|
|
2 |
A |
3077 |
3042 |
19.79 |
|
|
|
3 |
A |
3064 |
3029 |
16.53 |
|
|
|
4 |
A |
3063 |
3028 |
4.43 |
|
|
|
5 |
A |
3049 |
3014 |
1.46 |
|
|
|
6 |
A |
2996 |
2962 |
17.99 |
|
|
|
7 |
A |
2988 |
2954 |
2.24 |
|
|
|
8 |
A |
2986 |
2952 |
25.16 |
|
|
|
9 |
A |
1713 |
1693 |
333.89 |
|
|
|
10 |
A |
1459 |
1443 |
5.12 |
|
|
|
11 |
A |
1451 |
1434 |
13.05 |
|
|
|
12 |
A |
1437 |
1421 |
0.56 |
|
|
|
13 |
A |
1428 |
1412 |
17.59 |
|
|
|
14 |
A |
1414 |
1398 |
24.37 |
|
|
|
15 |
A |
1370 |
1354 |
6.86 |
|
|
|
16 |
A |
1331 |
1316 |
23.56 |
|
|
|
17 |
A |
1257 |
1243 |
25.39 |
|
|
|
18 |
A |
1230 |
1216 |
0.00 |
|
|
|
19 |
A |
1109 |
1096 |
156.58 |
|
|
|
20 |
A |
1047 |
1035 |
7.34 |
|
|
|
21 |
A |
1015 |
1004 |
0.00 |
|
|
|
22 |
A |
982 |
971 |
0.96 |
|
|
|
23 |
A |
972 |
961 |
5.27 |
|
|
|
24 |
A |
917 |
907 |
43.79 |
|
|
|
25 |
A |
773 |
764 |
5.12 |
|
|
|
26 |
A |
670 |
662 |
0.24 |
|
|
|
27 |
A |
622 |
615 |
61.78 |
|
|
|
28 |
A |
496 |
491 |
0.76 |
|
|
|
29 |
A |
428 |
423 |
3.06 |
|
|
|
30 |
A |
366 |
362 |
1.64 |
|
|
|
31 |
A |
294 |
290 |
1.15 |
|
|
|
32 |
A |
254 |
251 |
0.03 |
|
|
|
33 |
A |
153 |
151 |
1.07 |
|
|
|
34 |
A |
125 |
124 |
0.08 |
|
|
|
35 |
A |
91 |
90 |
0.50 |
|
|
|
36 |
A |
53 |
52 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24391.8 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 24113.7 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.319 |
|
|
|
2 |
C |
0.129 |
|
|
|
3 |
S |
0.205 |
|
|
|
4 |
H |
0.191 |
|
|
|
5 |
H |
0.208 |
|
|
|
6 |
H |
0.191 |
|
|
|
7 |
C |
-0.548 |
|
|
|
8 |
H |
0.204 |
|
|
|
9 |
H |
0.204 |
|
|
|
10 |
C |
-0.255 |
|
|
|
11 |
H |
0.192 |
|
|
|
12 |
H |
0.182 |
|
|
|
13 |
H |
0.192 |
|
|
|
14 |
C |
-0.777 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.874 |
3.541 |
-0.000 |
4.561 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.877 |
4.148 |
-0.000 |
y |
4.148 |
-45.609 |
0.000 |
z |
-0.000 |
0.000 |
-44.844 |
|
Traceless |
| x | y | z |
x |
-2.651 |
4.148 |
-0.000 |
y |
4.148 |
0.752 |
0.000 |
z |
-0.000 |
0.000 |
1.899 |
|
Polar |
3z2-r2 | 3.798 |
x2-y2 | -2.269 |
xy | 4.148 |
xz | -0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.997 |
-0.010 |
-0.000 |
y |
-0.010 |
10.557 |
-0.000 |
z |
-0.000 |
-0.000 |
7.975 |
<r2> (average value of r
2) Å
2
<r2> |
255.692 |
(<r2>)1/2 |
15.990 |