Vibrational Frequencies calculated at BLYP/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' |
3182 |
3176 |
0.79 |
146.83 |
0.20 |
0.33 |
2 |
A' |
3150 |
3144 |
0.04 |
116.77 |
0.28 |
0.44 |
3 |
A' |
3140 |
3134 |
3.42 |
115.38 |
0.46 |
0.63 |
4 |
A' |
1457 |
1454 |
23.44 |
4.84 |
0.05 |
0.09 |
5 |
A' |
1380 |
1378 |
25.70 |
40.39 |
0.18 |
0.31 |
6 |
A' |
1298 |
1295 |
1.09 |
2.91 |
0.66 |
0.79 |
7 |
A' |
1210 |
1207 |
12.71 |
3.25 |
0.26 |
0.41 |
8 |
A' |
1110 |
1108 |
4.72 |
5.12 |
0.54 |
0.71 |
9 |
A' |
1022 |
1020 |
6.82 |
15.14 |
0.13 |
0.23 |
10 |
A' |
849 |
847 |
5.16 |
0.95 |
0.54 |
0.70 |
11 |
A' |
821 |
819 |
49.23 |
22.22 |
0.06 |
0.11 |
12 |
A' |
699 |
698 |
0.48 |
3.81 |
0.75 |
0.86 |
13 |
A' |
581 |
580 |
3.28 |
12.11 |
0.19 |
0.32 |
14 |
A" |
860 |
859 |
1.91 |
0.22 |
0.75 |
0.86 |
15 |
A" |
761 |
760 |
53.02 |
0.01 |
0.75 |
0.86 |
16 |
A" |
692 |
691 |
15.55 |
0.04 |
0.75 |
0.86 |
17 |
A" |
598 |
597 |
15.17 |
0.16 |
0.75 |
0.86 |
18 |
A" |
455 |
454 |
0.00 |
0.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11631.9 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 11609.8 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.288 |
|
|
|
2 |
C |
0.156 |
|
|
|
3 |
C |
0.790 |
|
|
|
4 |
N |
-0.059 |
|
|
|
5 |
C |
0.490 |
|
|
|
6 |
H |
-0.479 |
|
|
|
7 |
H |
-0.650 |
|
|
|
8 |
H |
-0.535 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.975 |
1.164 |
0.000 |
1.519 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.793 |
-3.443 |
0.000 |
y |
-3.443 |
-38.535 |
0.000 |
z |
0.000 |
0.000 |
-38.820 |
|
Traceless |
| x | y | z |
x |
6.884 |
-3.443 |
0.000 |
y |
-3.443 |
-3.228 |
0.000 |
z |
0.000 |
0.000 |
-3.656 |
|
Polar |
3z2-r2 | -7.312 |
x2-y2 | 6.742 |
xy | -3.443 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.364 |
0.017 |
0.000 |
y |
0.017 |
11.143 |
0.000 |
z |
0.000 |
0.000 |
6.179 |
<r2> (average value of r
2) Å
2
<r2> |
109.401 |
(<r2>)1/2 |
10.459 |