Vibrational Frequencies calculated at wB97X-D/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' |
3288 |
3132 |
1.83 |
121.79 |
0.20 |
0.33 |
2 |
A' |
3249 |
3095 |
3.91 |
113.84 |
0.35 |
0.52 |
3 |
A' |
3243 |
3090 |
0.23 |
93.74 |
0.39 |
0.56 |
4 |
A' |
1571 |
1497 |
28.14 |
1.23 |
0.11 |
0.20 |
5 |
A' |
1483 |
1413 |
26.78 |
35.05 |
0.22 |
0.36 |
6 |
A' |
1371 |
1306 |
2.94 |
2.93 |
0.71 |
0.83 |
7 |
A' |
1258 |
1198 |
12.82 |
2.10 |
0.41 |
0.58 |
8 |
A' |
1161 |
1106 |
6.20 |
6.75 |
0.67 |
0.80 |
9 |
A' |
1071 |
1020 |
6.95 |
10.84 |
0.28 |
0.44 |
10 |
A' |
893 |
851 |
2.11 |
0.80 |
0.28 |
0.44 |
11 |
A' |
882 |
840 |
52.12 |
12.04 |
0.18 |
0.31 |
12 |
A' |
770 |
733 |
0.54 |
5.65 |
0.74 |
0.85 |
13 |
A' |
626 |
596 |
1.13 |
9.74 |
0.38 |
0.55 |
14 |
A" |
925 |
881 |
0.12 |
1.23 |
0.75 |
0.86 |
15 |
A" |
823 |
784 |
40.22 |
0.21 |
0.75 |
0.86 |
16 |
A" |
742 |
707 |
22.78 |
1.78 |
0.75 |
0.86 |
17 |
A" |
623 |
594 |
16.36 |
0.96 |
0.75 |
0.86 |
18 |
A" |
477 |
454 |
0.00 |
0.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12228.4 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 11648.8 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.132 |
|
|
|
2 |
C |
-0.023 |
|
|
|
3 |
C |
-0.180 |
|
|
|
4 |
N |
-0.186 |
|
|
|
5 |
C |
0.104 |
|
|
|
6 |
H |
0.066 |
|
|
|
7 |
H |
0.054 |
|
|
|
8 |
H |
0.033 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.899 |
1.104 |
0.000 |
1.424 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.576 |
-3.194 |
0.000 |
y |
-3.194 |
-37.083 |
0.000 |
z |
0.000 |
0.000 |
-37.870 |
|
Traceless |
| x | y | z |
x |
6.901 |
-3.194 |
0.000 |
y |
-3.194 |
-2.860 |
0.000 |
z |
0.000 |
0.000 |
-4.041 |
|
Polar |
3z2-r2 | -8.083 |
x2-y2 | 6.507 |
xy | -3.194 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.410 |
-0.182 |
0.000 |
y |
-0.182 |
8.861 |
0.000 |
z |
0.000 |
0.000 |
3.387 |
<r2> (average value of r
2) Å
2
<r2> |
106.159 |
(<r2>)1/2 |
10.303 |