Vibrational Frequencies calculated at B3LYP/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' |
3143 |
3050 |
7.40 |
|
|
|
2 |
A' |
3078 |
2987 |
22.20 |
|
|
|
3 |
A' |
3009 |
2920 |
4.11 |
|
|
|
4 |
A' |
1452 |
1409 |
7.67 |
|
|
|
5 |
A' |
1366 |
1326 |
76.82 |
|
|
|
6 |
A' |
1360 |
1320 |
5.76 |
|
|
|
7 |
A' |
1162 |
1127 |
43.64 |
|
|
|
8 |
A' |
1072 |
1041 |
8.42 |
|
|
|
9 |
A' |
831 |
807 |
0.77 |
|
|
|
10 |
A' |
395 |
383 |
2.09 |
|
|
|
11 |
A" |
3059 |
2969 |
6.05 |
|
|
|
12 |
A" |
1437 |
1395 |
8.84 |
|
|
|
13 |
A" |
1029 |
998 |
4.92 |
|
|
|
14 |
A" |
758 |
736 |
13.11 |
|
|
|
15 |
A" |
171 |
166 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11661.3 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 11316.2 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 B3LYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.427 |
|
|
|
2 |
C |
0.765 |
|
|
|
3 |
S |
-0.085 |
|
|
|
4 |
H |
-0.527 |
|
|
|
5 |
H |
-0.250 |
|
|
|
6 |
H |
-0.165 |
|
|
|
7 |
H |
-0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.728 |
1.950 |
0.000 |
2.605 |
CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.000 |
-0.612 |
0.000 |
y |
-0.612 |
-25.708 |
0.000 |
z |
0.000 |
0.000 |
-26.384 |
|
Traceless |
| x | y | z |
x |
-0.954 |
-0.612 |
0.000 |
y |
-0.612 |
0.983 |
0.000 |
z |
0.000 |
0.000 |
-0.030 |
|
Polar |
3z2-r2 | -0.059 |
x2-y2 | -1.291 |
xy | -0.612 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.364 |
-1.720 |
0.000 |
y |
-1.720 |
8.159 |
0.000 |
z |
0.000 |
0.000 |
5.387 |
<r2> (average value of r
2) Å
2
<r2> |
74.972 |
(<r2>)1/2 |
8.659 |