Vibrational Frequencies calculated at mPW1PW91/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' |
3277 |
3140 |
4.48 |
|
|
|
2 |
A' |
3205 |
3072 |
1.39 |
|
|
|
3 |
A' |
3174 |
3042 |
1.95 |
|
|
|
4 |
A' |
2711 |
2598 |
2.26 |
|
|
|
5 |
A' |
1686 |
1615 |
49.10 |
|
|
|
6 |
A' |
1410 |
1351 |
7.16 |
|
|
|
7 |
A' |
1296 |
1242 |
1.26 |
|
|
|
8 |
A' |
1077 |
1032 |
23.23 |
|
|
|
9 |
A' |
890 |
853 |
4.50 |
|
|
|
10 |
A' |
715 |
685 |
19.63 |
|
|
|
11 |
A' |
378 |
363 |
3.65 |
|
|
|
12 |
A" |
991 |
949 |
22.38 |
|
|
|
13 |
A" |
881 |
844 |
38.53 |
|
|
|
14 |
A" |
605 |
579 |
12.90 |
|
|
|
15 |
A" |
283 |
271 |
17.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11288.5 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 10817.8 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 mPW1PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.038 |
|
|
|
2 |
C |
-0.186 |
|
|
|
3 |
S |
-0.040 |
|
|
|
4 |
H |
0.042 |
|
|
|
5 |
H |
0.053 |
|
|
|
6 |
H |
0.071 |
|
|
|
7 |
H |
0.097 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.851 |
0.227 |
0.000 |
0.881 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.859 |
-1.952 |
0.000 |
y |
-1.952 |
-22.937 |
0.000 |
z |
0.000 |
0.000 |
-29.078 |
|
Traceless |
| x | y | z |
x |
1.148 |
-1.952 |
0.000 |
y |
-1.952 |
4.032 |
0.000 |
z |
0.000 |
0.000 |
-5.180 |
|
Polar |
3z2-r2 | -10.360 |
x2-y2 | -1.922 |
xy | -1.952 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.071 |
1.450 |
0.000 |
y |
1.450 |
6.920 |
0.000 |
z |
0.000 |
0.000 |
2.634 |
<r2> (average value of r
2) Å
2
<r2> |
73.468 |
(<r2>)1/2 |
8.571 |