Vibrational Frequencies calculated at mPW1PW91/Def2TZVPP
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' |
3284 |
3284 |
1.25 |
120.56 |
0.20 |
0.33 |
2 |
A' |
3243 |
3243 |
0.10 |
116.88 |
0.23 |
0.37 |
3 |
A' |
3237 |
3237 |
3.63 |
87.84 |
0.52 |
0.69 |
4 |
A' |
1543 |
1543 |
25.72 |
2.29 |
0.06 |
0.12 |
5 |
A' |
1446 |
1446 |
19.26 |
34.74 |
0.17 |
0.29 |
6 |
A' |
1377 |
1377 |
3.87 |
3.00 |
0.73 |
0.84 |
7 |
A' |
1271 |
1271 |
11.60 |
2.50 |
0.22 |
0.36 |
8 |
A' |
1167 |
1167 |
6.57 |
5.70 |
0.59 |
0.74 |
9 |
A' |
1078 |
1078 |
6.40 |
13.10 |
0.17 |
0.29 |
10 |
A' |
901 |
901 |
0.41 |
2.98 |
0.12 |
0.22 |
11 |
A' |
891 |
891 |
52.35 |
12.46 |
0.10 |
0.18 |
12 |
A' |
781 |
781 |
0.48 |
4.49 |
0.73 |
0.85 |
13 |
A' |
630 |
630 |
0.37 |
8.74 |
0.32 |
0.48 |
14 |
A" |
930 |
930 |
0.49 |
0.67 |
0.75 |
0.86 |
15 |
A" |
826 |
826 |
44.63 |
0.05 |
0.75 |
0.86 |
16 |
A" |
745 |
745 |
23.13 |
0.04 |
0.75 |
0.86 |
17 |
A" |
630 |
630 |
16.48 |
0.31 |
0.75 |
0.86 |
18 |
A" |
486 |
486 |
0.00 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12231.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12231.9 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 mPW1PW91/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.055 |
|
|
|
2 |
C |
-0.006 |
|
|
|
3 |
C |
-0.091 |
|
|
|
4 |
N |
-0.228 |
|
|
|
5 |
C |
-0.074 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
H |
0.120 |
|
|
|
8 |
H |
0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.996 |
1.245 |
0.000 |
1.594 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.828 |
-3.348 |
0.000 |
y |
-3.348 |
-37.370 |
0.000 |
z |
0.000 |
0.000 |
-37.932 |
|
Traceless |
| x | y | z |
x |
6.823 |
-3.348 |
0.000 |
y |
-3.348 |
-2.991 |
0.000 |
z |
0.000 |
0.000 |
-3.833 |
|
Polar |
3z2-r2 | -7.665 |
x2-y2 | 6.542 |
xy | -3.348 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.079 |
-0.075 |
0.000 |
y |
-0.075 |
9.715 |
0.000 |
z |
0.000 |
0.000 |
5.094 |
<r2> (average value of r
2) Å
2
<r2> |
104.792 |
(<r2>)1/2 |
10.237 |