Vibrational Frequencies calculated at B3LYP/TZVP
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 |
3798 |
3667 |
36.01 |
|
|
|
2 |
A |
3226 |
3115 |
4.84 |
|
|
|
3 |
A |
3192 |
3082 |
1.61 |
|
|
|
4 |
A |
3081 |
2974 |
8.14 |
|
|
|
5 |
A |
3058 |
2952 |
40.96 |
|
|
|
6 |
A |
3019 |
2914 |
16.24 |
|
|
|
7 |
A |
1646 |
1589 |
12.16 |
|
|
|
8 |
A |
1466 |
1416 |
4.94 |
|
|
|
9 |
A |
1394 |
1346 |
3.29 |
|
|
|
10 |
A |
1346 |
1299 |
2.49 |
|
|
|
11 |
A |
1327 |
1281 |
17.43 |
|
|
|
12 |
A |
1284 |
1240 |
75.91 |
|
|
|
13 |
A |
1228 |
1185 |
24.87 |
|
|
|
14 |
A |
1181 |
1140 |
20.41 |
|
|
|
15 |
A |
1129 |
1090 |
1.24 |
|
|
|
16 |
A |
1053 |
1016 |
73.06 |
|
|
|
17 |
A |
1005 |
971 |
14.31 |
|
|
|
18 |
A |
936 |
904 |
38.29 |
|
|
|
19 |
A |
927 |
895 |
0.33 |
|
|
|
20 |
A |
872 |
842 |
31.41 |
|
|
|
21 |
A |
818 |
789 |
20.37 |
|
|
|
22 |
A |
755 |
729 |
28.02 |
|
|
|
23 |
A |
682 |
658 |
46.19 |
|
|
|
24 |
A |
639 |
617 |
12.59 |
|
|
|
25 |
A |
549 |
530 |
1.46 |
|
|
|
26 |
A |
425 |
410 |
5.67 |
|
|
|
27 |
A |
379 |
366 |
6.43 |
|
|
|
28 |
A |
360 |
347 |
27.89 |
|
|
|
29 |
A |
254 |
245 |
138.66 |
|
|
|
30 |
A |
130 |
125 |
1.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20578.3 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 19866.3 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.009 |
|
|
|
2 |
C |
-0.148 |
|
|
|
3 |
C |
-0.172 |
|
|
|
4 |
C |
-0.181 |
|
|
|
5 |
C |
-0.161 |
|
|
|
6 |
O |
-0.332 |
|
|
|
7 |
H |
0.157 |
|
|
|
8 |
H |
0.142 |
|
|
|
9 |
H |
0.137 |
|
|
|
10 |
H |
0.167 |
|
|
|
11 |
H |
0.130 |
|
|
|
12 |
H |
0.270 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.122 |
0.340 |
0.621 |
0.718 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.797 |
-3.727 |
3.088 |
y |
-3.727 |
-41.961 |
1.931 |
z |
3.088 |
1.931 |
-44.799 |
|
Traceless |
| x | y | z |
x |
2.583 |
-3.727 |
3.088 |
y |
-3.727 |
0.837 |
1.931 |
z |
3.088 |
1.931 |
-3.420 |
|
Polar |
3z2-r2 | -6.839 |
x2-y2 | 1.164 |
xy | -3.727 |
xz | 3.088 |
yz | 1.931 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.283 |
0.177 |
0.654 |
y |
0.177 |
11.505 |
-0.004 |
z |
0.654 |
-0.004 |
7.516 |
<r2> (average value of r
2) Å
2
<r2> |
171.195 |
(<r2>)1/2 |
13.084 |