Vibrational Frequencies calculated at BLYP/3-21G
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 |
3126 |
3108 |
6.10 |
47.12 |
0.75 |
0.86 |
2 |
A |
3097 |
3080 |
4.67 |
80.57 |
0.75 |
0.86 |
3 |
A |
3006 |
2990 |
7.56 |
143.35 |
0.05 |
0.10 |
4 |
A |
2329 |
2316 |
36.81 |
153.67 |
0.33 |
0.50 |
5 |
A |
1499 |
1490 |
13.24 |
17.62 |
0.67 |
0.80 |
6 |
A |
1484 |
1476 |
12.04 |
25.33 |
0.75 |
0.86 |
7 |
A |
1338 |
1331 |
5.72 |
4.49 |
0.36 |
0.53 |
8 |
A |
960 |
955 |
9.80 |
7.54 |
0.64 |
0.78 |
9 |
A |
952 |
947 |
5.44 |
10.52 |
0.75 |
0.86 |
10 |
A |
757 |
753 |
1.47 |
36.00 |
0.68 |
0.81 |
11 |
A |
587 |
584 |
1.80 |
15.43 |
0.34 |
0.50 |
12 |
A |
398 |
395 |
0.70 |
20.21 |
0.29 |
0.45 |
13 |
A |
242 |
240 |
24.61 |
28.38 |
0.75 |
0.86 |
14 |
A |
191 |
190 |
0.67 |
9.11 |
0.61 |
0.76 |
15 |
A |
133 |
132 |
0.98 |
0.34 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 10048.4 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9993.1 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.733 |
|
|
|
2 |
S |
0.075 |
|
|
|
3 |
S |
-0.120 |
|
|
|
4 |
H |
0.092 |
|
|
|
5 |
H |
0.237 |
|
|
|
6 |
H |
0.226 |
|
|
|
7 |
H |
0.224 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.272 |
1.457 |
1.185 |
2.268 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.421 |
-0.695 |
2.275 |
y |
-0.695 |
-35.654 |
0.446 |
z |
2.275 |
0.446 |
-33.976 |
|
Traceless |
| x | y | z |
x |
3.394 |
-0.695 |
2.275 |
y |
-0.695 |
-2.955 |
0.446 |
z |
2.275 |
0.446 |
-0.439 |
|
Polar |
3z2-r2 | -0.877 |
x2-y2 | 4.233 |
xy | -0.695 |
xz | 2.275 |
yz | 0.446 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.798 |
0.783 |
0.251 |
y |
0.783 |
5.312 |
0.082 |
z |
0.251 |
0.082 |
4.495 |
<r2> (average value of r
2) Å
2
<r2> |
116.330 |
(<r2>)1/2 |
10.786 |