Vibrational Frequencies calculated at B3LYP/CEP-121G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3045 |
2952 |
79.81 |
|
|
|
2 |
A1 |
3030 |
2937 |
0.02 |
|
|
|
3 |
A1 |
2626 |
2545 |
11.97 |
|
|
|
4 |
A1 |
1516 |
1470 |
2.48 |
|
|
|
5 |
A1 |
1500 |
1454 |
0.00 |
|
|
|
6 |
A1 |
1298 |
1259 |
41.86 |
|
|
|
7 |
A1 |
1085 |
1052 |
1.98 |
|
|
|
8 |
A1 |
840 |
815 |
0.65 |
|
|
|
9 |
A1 |
773 |
749 |
0.88 |
|
|
|
10 |
A1 |
290 |
281 |
0.41 |
|
|
|
11 |
A1 |
125 |
121 |
0.23 |
|
|
|
12 |
A2 |
3089 |
2995 |
0.00 |
|
|
|
13 |
A2 |
1331 |
1290 |
0.00 |
|
|
|
14 |
A2 |
1105 |
1071 |
0.00 |
|
|
|
15 |
A2 |
833 |
807 |
0.00 |
|
|
|
16 |
A2 |
190 |
184 |
0.00 |
|
|
|
17 |
A2 |
89 |
87 |
0.00 |
|
|
|
18 |
B1 |
3106 |
3011 |
56.95 |
|
|
|
19 |
B1 |
3067 |
2973 |
0.27 |
|
|
|
20 |
B1 |
1274 |
1235 |
2.90 |
|
|
|
21 |
B1 |
1014 |
983 |
5.10 |
|
|
|
22 |
B1 |
752 |
729 |
4.20 |
|
|
|
23 |
B1 |
184 |
179 |
37.38 |
|
|
|
24 |
B1 |
99 |
96 |
0.00 |
|
|
|
25 |
B2 |
3036 |
2943 |
4.79 |
|
|
|
26 |
B2 |
2626 |
2545 |
23.24 |
|
|
|
27 |
B2 |
1497 |
1451 |
2.83 |
|
|
|
28 |
B2 |
1384 |
1341 |
21.34 |
|
|
|
29 |
B2 |
1237 |
1199 |
24.52 |
|
|
|
30 |
B2 |
1040 |
1009 |
0.01 |
|
|
|
31 |
B2 |
888 |
861 |
0.02 |
|
|
|
32 |
B2 |
689 |
668 |
6.09 |
|
|
|
33 |
B2 |
322 |
312 |
7.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22489.1 cm
-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 21800.9 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.328 |
|
|
|
2 |
C |
-0.373 |
|
|
|
3 |
C |
-0.373 |
|
|
|
4 |
H |
0.185 |
|
|
|
5 |
H |
0.185 |
|
|
|
6 |
S |
-0.118 |
|
|
|
7 |
S |
-0.118 |
|
|
|
8 |
H |
0.105 |
|
|
|
9 |
H |
0.105 |
|
|
|
10 |
H |
0.182 |
|
|
|
11 |
H |
0.182 |
|
|
|
12 |
H |
0.182 |
|
|
|
13 |
H |
0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.896 |
2.896 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.367 |
0.000 |
0.000 |
y |
0.000 |
-46.438 |
0.000 |
z |
0.000 |
0.000 |
-45.890 |
|
Traceless |
| x | y | z |
x |
-2.203 |
0.000 |
0.000 |
y |
0.000 |
0.690 |
0.000 |
z |
0.000 |
0.000 |
1.513 |
|
Polar |
3z2-r2 | 3.026 |
x2-y2 | -1.929 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.040 |
0.000 |
0.000 |
y |
0.000 |
14.785 |
0.000 |
z |
0.000 |
0.000 |
9.664 |
<r2> (average value of r
2) Å
2
<r2> |
187.329 |
(<r2>)1/2 |
13.687 |