Vibrational Frequencies calculated at HF/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' |
3242 |
2951 |
34.76 |
|
|
|
2 |
A' |
3216 |
2927 |
87.20 |
|
|
|
3 |
A' |
3182 |
2896 |
1.96 |
|
|
|
4 |
A' |
3158 |
2874 |
46.32 |
|
|
|
5 |
A' |
2833 |
2579 |
5.00 |
|
|
|
6 |
A' |
1621 |
1475 |
6.81 |
|
|
|
7 |
A' |
1615 |
1470 |
8.06 |
|
|
|
8 |
A' |
1547 |
1408 |
3.03 |
|
|
|
9 |
A' |
1424 |
1296 |
18.97 |
|
|
|
10 |
A' |
1293 |
1176 |
3.32 |
|
|
|
11 |
A' |
1206 |
1097 |
20.68 |
|
|
|
12 |
A' |
959 |
872 |
3.74 |
|
|
|
13 |
A' |
933 |
850 |
6.38 |
|
|
|
14 |
A' |
665 |
605 |
7.38 |
|
|
|
15 |
A' |
435 |
396 |
0.47 |
|
|
|
16 |
A' |
363 |
330 |
0.16 |
|
|
|
17 |
A' |
280 |
255 |
0.09 |
|
|
|
18 |
A" |
3238 |
2947 |
26.59 |
|
|
|
19 |
A" |
3202 |
2914 |
0.13 |
|
|
|
20 |
A" |
3151 |
2867 |
19.74 |
|
|
|
21 |
A" |
1604 |
1460 |
3.13 |
|
|
|
22 |
A" |
1602 |
1458 |
0.04 |
|
|
|
23 |
A" |
1530 |
1392 |
4.38 |
|
|
|
24 |
A" |
1454 |
1324 |
0.59 |
|
|
|
25 |
A" |
1212 |
1103 |
0.84 |
|
|
|
26 |
A" |
1030 |
937 |
0.05 |
|
|
|
27 |
A" |
1009 |
918 |
0.80 |
|
|
|
28 |
A" |
350 |
319 |
2.55 |
|
|
|
29 |
A" |
251 |
229 |
0.07 |
|
|
|
30 |
A" |
219 |
199 |
16.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23911.4 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 21761.7 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.056 |
0.302 |
0.038 |
0.242 |
2 |
S |
-0.204 |
-0.386 |
0.272 |
-0.383 |
3 |
H |
0.115 |
0.091 |
-0.030 |
0.153 |
4 |
H |
0.088 |
0.181 |
-0.357 |
0.198 |
5 |
C |
-0.277 |
-0.335 |
0.180 |
-0.541 |
6 |
C |
-0.277 |
-0.335 |
0.180 |
-0.541 |
7 |
H |
0.091 |
0.096 |
-0.055 |
0.162 |
8 |
H |
0.091 |
0.096 |
-0.055 |
0.162 |
9 |
H |
0.097 |
0.084 |
-0.056 |
0.147 |
10 |
H |
0.117 |
0.062 |
-0.035 |
0.127 |
11 |
H |
0.117 |
0.062 |
-0.035 |
0.127 |
12 |
H |
0.097 |
0.084 |
-0.056 |
0.147 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.506 |
1.002 |
0.000 |
1.809 |
CHELPG |
|
|
|
|
AIM |
1.133 |
-0.367 |
0.000 |
1.191 |
ESP |
1.563 |
1.034 |
0.000 |
1.874 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.092 |
-2.373 |
0.000 |
y |
-2.373 |
-32.830 |
0.000 |
z |
0.000 |
0.000 |
-35.905 |
|
Traceless |
| x | y | z |
x |
-1.725 |
-2.373 |
0.000 |
y |
-2.373 |
3.168 |
0.000 |
z |
0.000 |
0.000 |
-1.443 |
|
Polar |
3z2-r2 | -2.887 |
x2-y2 | -3.262 |
xy | -2.373 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.864 |
0.969 |
0.000 |
y |
0.969 |
8.440 |
0.000 |
z |
0.000 |
0.000 |
7.465 |
<r2> (average value of r
2) Å
2
<r2> |
125.144 |
(<r2>)1/2 |
11.187 |