Vibrational Frequencies calculated at B3LYP/aug-cc-pVDZ
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 |
3150 |
3057 |
4.75 |
|
|
|
2 |
A |
3131 |
3039 |
6.29 |
|
|
|
3 |
A |
3041 |
2951 |
16.32 |
|
|
|
4 |
A |
1437 |
1395 |
0.42 |
|
|
|
5 |
A |
1425 |
1383 |
5.97 |
|
|
|
6 |
A |
1309 |
1270 |
0.88 |
|
|
|
7 |
A |
951 |
923 |
2.14 |
|
|
|
8 |
A |
947 |
919 |
0.56 |
|
|
|
9 |
A |
676 |
656 |
0.05 |
|
|
|
10 |
A |
485 |
470 |
0.48 |
|
|
|
11 |
A |
224 |
218 |
0.84 |
|
|
|
12 |
A |
140 |
136 |
0.11 |
|
|
|
13 |
A |
92 |
90 |
1.39 |
|
|
|
14 |
B |
3150 |
3056 |
7.16 |
|
|
|
15 |
B |
3131 |
3039 |
5.84 |
|
|
|
16 |
B |
3039 |
2949 |
23.60 |
|
|
|
17 |
B |
1441 |
1399 |
15.76 |
|
|
|
18 |
B |
1420 |
1378 |
10.26 |
|
|
|
19 |
B |
1302 |
1263 |
6.44 |
|
|
|
20 |
B |
952 |
923 |
11.67 |
|
|
|
21 |
B |
942 |
914 |
1.41 |
|
|
|
22 |
B |
675 |
655 |
2.69 |
|
|
|
23 |
B |
255 |
247 |
0.89 |
|
|
|
24 |
B |
146 |
142 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16730.8 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 16235.6 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.056 |
|
|
|
2 |
S |
0.056 |
|
|
|
3 |
C |
0.658 |
|
|
|
4 |
C |
0.658 |
|
|
|
5 |
H |
-0.256 |
|
|
|
6 |
H |
-0.248 |
|
|
|
7 |
H |
-0.209 |
|
|
|
8 |
H |
-0.256 |
|
|
|
9 |
H |
-0.248 |
|
|
|
10 |
H |
-0.209 |
|
|
|
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 |
2.069 |
2.069 |
CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.407 |
3.441 |
0.000 |
y |
3.441 |
-38.094 |
0.000 |
z |
0.000 |
0.000 |
-41.446 |
|
Traceless |
| x | y | z |
x |
0.363 |
3.441 |
0.000 |
y |
3.441 |
2.332 |
0.000 |
z |
0.000 |
0.000 |
-2.695 |
|
Polar |
3z2-r2 | -5.390 |
x2-y2 | -1.313 |
xy | 3.441 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.029 |
1.783 |
0.000 |
y |
1.783 |
12.683 |
0.000 |
z |
0.000 |
0.000 |
9.652 |
<r2> (average value of r
2) Å
2
<r2> |
160.069 |
(<r2>)1/2 |
12.652 |