Vibrational Frequencies calculated at BLYP/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' |
3317 |
3323 |
11.93 |
|
|
|
| 2 |
A' |
3099 |
3104 |
0.68 |
|
|
|
| 3 |
A' |
2987 |
2992 |
0.94 |
|
|
|
| 4 |
A' |
1522 |
1524 |
16.21 |
|
|
|
| 5 |
A' |
1382 |
1384 |
4.97 |
|
|
|
| 6 |
A' |
1264 |
1266 |
3.40 |
|
|
|
| 7 |
A' |
1034 |
1035 |
159.09 |
|
|
|
| 8 |
A' |
928 |
929 |
14.88 |
|
|
|
| 9 |
A' |
880 |
882 |
46.37 |
|
|
|
| 10 |
A' |
664 |
666 |
145.14 |
|
|
|
| 11 |
A' |
597 |
598 |
76.99 |
|
|
|
| 12 |
A' |
431 |
431 |
31.93 |
|
|
|
| 13 |
A' |
409 |
409 |
8.90 |
|
|
|
| 14 |
A' |
265 |
266 |
3.90 |
|
|
|
| 15 |
A" |
3418 |
3424 |
17.39 |
|
|
|
| 16 |
A" |
3106 |
3111 |
0.87 |
|
|
|
| 17 |
A" |
1383 |
1385 |
2.29 |
|
|
|
| 18 |
A" |
1244 |
1246 |
162.82 |
|
|
|
| 19 |
A" |
1046 |
1047 |
18.82 |
|
|
|
| 20 |
A" |
911 |
913 |
0.22 |
|
|
|
| 21 |
A" |
344 |
345 |
0.10 |
|
|
|
| 22 |
A" |
287 |
287 |
2.12 |
|
|
|
| 23 |
A" |
191 |
192 |
0.36 |
|
|
|
| 24 |
A" |
149 |
149 |
41.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15428.7 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 15453.4 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 BLYP/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.073 |
|
|
|
| 2 |
S |
0.741 |
|
|
|
| 3 |
N |
-0.247 |
|
|
|
| 4 |
O |
-0.413 |
|
|
|
| 5 |
O |
-0.413 |
|
|
|
| 6 |
H |
0.065 |
|
|
|
| 7 |
H |
0.057 |
|
|
|
| 8 |
H |
0.057 |
|
|
|
| 9 |
H |
0.113 |
|
|
|
| 10 |
H |
0.113 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.429 |
2.472 |
0.000 |
2.855 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.897 |
4.943 |
0.000 |
| y |
4.943 |
-37.378 |
0.000 |
| z |
0.000 |
0.000 |
-40.508 |
|
| Traceless |
| | x | y | z |
| x |
7.046 |
4.943 |
0.000 |
| y |
4.943 |
-1.176 |
0.000 |
| z |
0.000 |
0.000 |
-5.870 |
|
| Polar |
| 3z2-r2 | -11.741 |
| x2-y2 | 5.481 |
| xy | 4.943 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.699 |
0.514 |
0.000 |
| y |
0.514 |
6.345 |
0.000 |
| z |
0.000 |
0.000 |
6.407 |
<r2> (average value of r
2) Å
2
| <r2> |
127.058 |
| (<r2>)1/2 |
11.272 |