Vibrational Frequencies calculated at B2PLYP/aug-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 |
3175 |
3175 |
5.11 |
55.81 |
0.75 |
0.86 |
2 |
A |
3156 |
3156 |
5.45 |
81.02 |
0.74 |
0.85 |
3 |
A |
3058 |
3058 |
17.53 |
195.13 |
0.03 |
0.05 |
4 |
A |
2646 |
2646 |
3.40 |
161.75 |
0.21 |
0.35 |
5 |
A |
1456 |
1456 |
8.08 |
4.37 |
0.71 |
0.83 |
6 |
A |
1437 |
1437 |
8.27 |
5.35 |
0.75 |
0.86 |
7 |
A |
1323 |
1323 |
3.99 |
0.59 |
0.27 |
0.42 |
8 |
A |
966 |
966 |
5.30 |
1.70 |
0.07 |
0.14 |
9 |
A |
963 |
963 |
2.15 |
0.38 |
0.22 |
0.36 |
10 |
A |
869 |
869 |
3.31 |
9.91 |
0.41 |
0.59 |
11 |
A |
694 |
694 |
1.39 |
15.50 |
0.24 |
0.39 |
12 |
A |
498 |
498 |
0.72 |
15.65 |
0.15 |
0.26 |
13 |
A |
309 |
309 |
12.92 |
0.95 |
0.74 |
0.85 |
14 |
A |
237 |
237 |
0.21 |
5.27 |
0.51 |
0.67 |
15 |
A |
169 |
169 |
0.38 |
0.02 |
0.71 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 10477.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10477.6 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 B2PLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.458 |
|
|
|
2 |
S |
0.039 |
|
|
|
3 |
S |
-0.107 |
|
|
|
4 |
H |
0.112 |
|
|
|
5 |
H |
-0.154 |
|
|
|
6 |
H |
-0.181 |
|
|
|
7 |
H |
-0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.055 |
1.216 |
0.784 |
1.790 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.361 |
-0.212 |
1.595 |
y |
-0.212 |
-35.639 |
0.557 |
z |
1.595 |
0.557 |
-33.820 |
|
Traceless |
| x | y | z |
x |
3.368 |
-0.212 |
1.595 |
y |
-0.212 |
-3.048 |
0.557 |
z |
1.595 |
0.557 |
-0.320 |
|
Polar |
3z2-r2 | -0.639 |
x2-y2 | 4.277 |
xy | -0.212 |
xz | 1.595 |
yz | 0.557 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.909 |
0.174 |
0.152 |
y |
0.174 |
7.976 |
0.056 |
z |
0.152 |
0.056 |
6.926 |
<r2> (average value of r
2) Å
2
<r2> |
104.446 |
(<r2>)1/2 |
10.220 |