Vibrational Frequencies calculated at HF/aug-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' |
3241 |
2951 |
33.42 |
|
|
|
2 |
A' |
3215 |
2927 |
83.72 |
|
|
|
3 |
A' |
3182 |
2896 |
1.81 |
|
|
|
4 |
A' |
3157 |
2874 |
46.13 |
|
|
|
5 |
A' |
2838 |
2584 |
3.27 |
|
|
|
6 |
A' |
1621 |
1476 |
6.80 |
|
|
|
7 |
A' |
1615 |
1470 |
8.47 |
|
|
|
8 |
A' |
1547 |
1408 |
2.88 |
|
|
|
9 |
A' |
1423 |
1296 |
19.19 |
|
|
|
10 |
A' |
1293 |
1177 |
3.32 |
|
|
|
11 |
A' |
1206 |
1098 |
21.57 |
|
|
|
12 |
A' |
957 |
872 |
3.52 |
|
|
|
13 |
A' |
931 |
848 |
6.38 |
|
|
|
14 |
A' |
663 |
604 |
7.60 |
|
|
|
15 |
A' |
435 |
396 |
0.45 |
|
|
|
16 |
A' |
363 |
331 |
0.16 |
|
|
|
17 |
A' |
282 |
257 |
0.07 |
|
|
|
18 |
A" |
3237 |
2947 |
24.86 |
|
|
|
19 |
A" |
3201 |
2915 |
0.08 |
|
|
|
20 |
A" |
3150 |
2868 |
18.80 |
|
|
|
21 |
A" |
1604 |
1461 |
3.15 |
|
|
|
22 |
A" |
1602 |
1458 |
0.08 |
|
|
|
23 |
A" |
1529 |
1392 |
4.72 |
|
|
|
24 |
A" |
1454 |
1324 |
0.50 |
|
|
|
25 |
A" |
1212 |
1103 |
0.62 |
|
|
|
26 |
A" |
1030 |
938 |
0.05 |
|
|
|
27 |
A" |
1010 |
919 |
0.77 |
|
|
|
28 |
A" |
350 |
318 |
2.14 |
|
|
|
29 |
A" |
253 |
231 |
0.00 |
|
|
|
30 |
A" |
209 |
191 |
15.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23905.7 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 21763.8 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 HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.127 |
|
|
|
2 |
S |
-0.453 |
|
|
|
3 |
H |
0.369 |
|
|
|
4 |
H |
0.138 |
|
|
|
5 |
C |
-1.012 |
|
|
|
6 |
C |
-1.012 |
|
|
|
7 |
H |
0.303 |
|
|
|
8 |
H |
0.303 |
|
|
|
9 |
H |
0.285 |
|
|
|
10 |
H |
0.334 |
|
|
|
11 |
H |
0.334 |
|
|
|
12 |
H |
0.285 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.274 |
1.835 |
0.000 |
1.855 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.040 |
-1.432 |
0.000 |
y |
-1.432 |
-37.047 |
0.000 |
z |
0.000 |
0.000 |
-36.045 |
|
Traceless |
| x | y | z |
x |
4.506 |
-1.432 |
0.000 |
y |
-1.432 |
-3.005 |
0.000 |
z |
0.000 |
0.000 |
-1.501 |
|
Polar |
3z2-r2 | -3.003 |
x2-y2 | 5.007 |
xy | -1.432 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.638 |
-0.310 |
0.000 |
y |
-0.310 |
9.643 |
0.000 |
z |
0.000 |
0.000 |
8.449 |
<r2> (average value of r
2) Å
2
<r2> |
125.242 |
(<r2>)1/2 |
11.191 |