Vibrational Frequencies calculated at B3LYP/cc-pV(T+d)Z
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 |
3150 |
3041 |
1.53 |
|
|
|
2 |
A1 |
3057 |
2951 |
1.79 |
|
|
|
3 |
A1 |
1462 |
1411 |
3.02 |
|
|
|
4 |
A1 |
1351 |
1305 |
20.40 |
|
|
|
5 |
A1 |
1174 |
1133 |
156.49 |
|
|
|
6 |
A1 |
1009 |
974 |
1.46 |
|
|
|
7 |
A1 |
666 |
643 |
13.52 |
|
|
|
8 |
A1 |
490 |
473 |
22.71 |
|
|
|
9 |
A1 |
271 |
261 |
2.58 |
|
|
|
10 |
A2 |
3154 |
3045 |
0.00 |
|
|
|
11 |
A2 |
1450 |
1400 |
0.00 |
|
|
|
12 |
A2 |
934 |
901 |
0.00 |
|
|
|
13 |
A2 |
296 |
285 |
0.00 |
|
|
|
14 |
A2 |
179 |
173 |
0.00 |
|
|
|
15 |
B1 |
3159 |
3050 |
3.56 |
|
|
|
16 |
B1 |
1467 |
1417 |
4.46 |
|
|
|
17 |
B1 |
1367 |
1320 |
230.48 |
|
|
|
18 |
B1 |
991 |
957 |
0.86 |
|
|
|
19 |
B1 |
359 |
346 |
0.34 |
|
|
|
20 |
B1 |
212 |
204 |
0.49 |
|
|
|
21 |
B2 |
3148 |
3039 |
0.34 |
|
|
|
22 |
B2 |
3054 |
2949 |
0.00 |
|
|
|
23 |
B2 |
1452 |
1402 |
5.78 |
|
|
|
24 |
B2 |
1336 |
1289 |
13.84 |
|
|
|
25 |
B2 |
943 |
910 |
71.67 |
|
|
|
26 |
B2 |
730 |
704 |
49.65 |
|
|
|
27 |
B2 |
455 |
440 |
32.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18657.6 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 18012.0 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/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.827 |
|
|
|
2 |
O |
-0.465 |
|
|
|
3 |
O |
-0.465 |
|
|
|
4 |
C |
-0.304 |
|
|
|
5 |
C |
-0.304 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.130 |
|
|
|
8 |
H |
0.113 |
|
|
|
9 |
H |
0.113 |
|
|
|
10 |
H |
0.113 |
|
|
|
11 |
H |
0.113 |
|
|
|
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 |
-4.401 |
4.401 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.858 |
0.000 |
0.000 |
y |
0.000 |
-31.909 |
0.000 |
z |
0.000 |
0.000 |
-38.307 |
|
Traceless |
| x | y | z |
x |
-7.750 |
0.000 |
0.000 |
y |
0.000 |
8.673 |
0.000 |
z |
0.000 |
0.000 |
-0.923 |
|
Polar |
3z2-r2 | -1.846 |
x2-y2 | -10.949 |
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 |
6.922 |
0.000 |
0.000 |
y |
0.000 |
7.823 |
0.000 |
z |
0.000 |
0.000 |
7.113 |
<r2> (average value of r
2) Å
2
<r2> |
127.108 |
(<r2>)1/2 |
11.274 |