Vibrational Frequencies calculated at BLYP/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 |
3118 |
3109 |
7.05 |
|
|
|
2 |
A |
3059 |
3050 |
19.34 |
|
|
|
3 |
A |
3038 |
3029 |
19.71 |
|
|
|
4 |
A |
3028 |
3019 |
9.79 |
|
|
|
5 |
A |
3004 |
2995 |
15.60 |
|
|
|
6 |
A |
2945 |
2936 |
32.57 |
|
|
|
7 |
A |
1463 |
1458 |
5.51 |
|
|
|
8 |
A |
1453 |
1449 |
3.81 |
|
|
|
9 |
A |
1443 |
1439 |
4.92 |
|
|
|
10 |
A |
1377 |
1373 |
3.87 |
|
|
|
11 |
A |
1346 |
1342 |
9.27 |
|
|
|
12 |
A |
1158 |
1154 |
0.99 |
|
|
|
13 |
A |
1153 |
1149 |
2.50 |
|
|
|
14 |
A |
1059 |
1056 |
19.61 |
|
|
|
15 |
A |
1029 |
1026 |
6.00 |
|
|
|
16 |
A |
987 |
984 |
2.14 |
|
|
|
17 |
A |
910 |
907 |
4.30 |
|
|
|
18 |
A |
892 |
889 |
1.81 |
|
|
|
19 |
A |
849 |
847 |
3.26 |
|
|
|
20 |
A |
597 |
596 |
7.27 |
|
|
|
21 |
A |
562 |
560 |
17.02 |
|
|
|
22 |
A |
378 |
376 |
0.19 |
|
|
|
23 |
A |
287 |
287 |
2.20 |
|
|
|
24 |
A |
220 |
220 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17677.4 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 17624.4 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.258 |
|
|
|
2 |
C |
-0.036 |
|
|
|
3 |
C |
-0.161 |
|
|
|
4 |
S |
-0.159 |
|
|
|
5 |
H |
0.096 |
|
|
|
6 |
H |
0.100 |
|
|
|
7 |
H |
0.089 |
|
|
|
8 |
H |
0.113 |
|
|
|
9 |
H |
0.105 |
|
|
|
10 |
H |
0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.626 |
1.283 |
0.269 |
2.089 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.824 |
1.274 |
-0.475 |
y |
1.274 |
-32.028 |
-0.419 |
z |
-0.475 |
-0.419 |
-32.859 |
|
Traceless |
| x | y | z |
x |
-1.380 |
1.274 |
-0.475 |
y |
1.274 |
1.313 |
-0.419 |
z |
-0.475 |
-0.419 |
0.067 |
|
Polar |
3z2-r2 | 0.134 |
x2-y2 | -1.795 |
xy | 1.274 |
xz | -0.475 |
yz | -0.419 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
106.129 |
(<r2>)1/2 |
10.302 |