Vibrational Frequencies calculated at HF/daug-cc-pVTZ
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' |
3387 |
3064 |
0.36 |
|
|
|
2 |
A' |
3328 |
3010 |
6.43 |
|
|
|
3 |
A' |
3292 |
2978 |
2.54 |
|
|
|
4 |
A' |
1807 |
1634 |
0.41 |
|
|
|
5 |
A' |
1530 |
1384 |
14.93 |
|
|
|
6 |
A' |
1397 |
1264 |
0.46 |
|
|
|
7 |
A' |
1192 |
1078 |
107.90 |
|
|
|
8 |
A' |
1120 |
1013 |
48.60 |
|
|
|
9 |
A' |
1101 |
996 |
13.21 |
|
|
|
10 |
A' |
1091 |
987 |
24.65 |
|
|
|
11 |
A' |
782 |
708 |
66.97 |
|
|
|
12 |
A' |
701 |
634 |
7.48 |
|
|
|
13 |
A' |
530 |
479 |
1.48 |
|
|
|
14 |
A' |
328 |
297 |
2.43 |
|
|
|
15 |
A' |
221 |
200 |
3.29 |
|
|
|
16 |
A' |
100 |
90 |
1.07 |
|
|
|
17 |
A" |
3387 |
3064 |
1.12 |
|
|
|
18 |
A" |
3322 |
3005 |
5.44 |
|
|
|
19 |
A" |
3291 |
2977 |
6.28 |
|
|
|
20 |
A" |
1796 |
1625 |
1.24 |
|
|
|
21 |
A" |
1525 |
1380 |
6.98 |
|
|
|
22 |
A" |
1381 |
1249 |
10.49 |
|
|
|
23 |
A" |
1118 |
1011 |
23.98 |
|
|
|
24 |
A" |
1092 |
988 |
0.75 |
|
|
|
25 |
A" |
1079 |
976 |
26.45 |
|
|
|
26 |
A" |
724 |
655 |
11.62 |
|
|
|
27 |
A" |
622 |
563 |
3.85 |
|
|
|
28 |
A" |
531 |
480 |
21.23 |
|
|
|
29 |
A" |
278 |
251 |
6.27 |
|
|
|
30 |
A" |
163 |
147 |
0.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21107.2 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 19093.6 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.919 |
|
|
|
2 |
O |
-0.938 |
|
|
|
3 |
C |
-0.098 |
|
|
|
4 |
C |
-0.098 |
|
|
|
5 |
C |
-1.789 |
|
|
|
6 |
C |
-1.789 |
|
|
|
7 |
H |
0.626 |
|
|
|
8 |
H |
0.626 |
|
|
|
9 |
H |
0.572 |
|
|
|
10 |
H |
0.572 |
|
|
|
11 |
H |
0.699 |
|
|
|
12 |
H |
0.699 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.316 |
-1.832 |
0.000 |
3.788 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.558 |
-0.066 |
0.000 |
y |
-0.066 |
-43.282 |
0.000 |
z |
0.000 |
0.000 |
-36.566 |
|
Traceless |
| x | y | z |
x |
-6.634 |
-0.066 |
0.000 |
y |
-0.066 |
-1.720 |
0.000 |
z |
0.000 |
0.000 |
8.354 |
|
Polar |
3z2-r2 | 16.708 |
x2-y2 | -3.276 |
xy | -0.066 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.745 |
0.300 |
0.000 |
y |
0.300 |
9.611 |
0.000 |
z |
0.000 |
0.000 |
13.734 |
<r2> (average value of r
2) Å
2
<r2> |
194.478 |
(<r2>)1/2 |
13.946 |