Vibrational Frequencies calculated at SVWN/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' |
3188 |
3163 |
1.62 |
|
|
|
2 |
A' |
3107 |
3082 |
0.28 |
|
|
|
3 |
A' |
3081 |
3057 |
2.55 |
|
|
|
4 |
A' |
2604 |
2583 |
1.68 |
|
|
|
5 |
A' |
1641 |
1628 |
56.08 |
|
|
|
6 |
A' |
1331 |
1320 |
7.22 |
|
|
|
7 |
A' |
1226 |
1217 |
0.45 |
|
|
|
8 |
A' |
1025 |
1016 |
22.39 |
|
|
|
9 |
A' |
844 |
837 |
4.57 |
|
|
|
10 |
A' |
714 |
708 |
17.82 |
|
|
|
11 |
A' |
363 |
361 |
4.04 |
|
|
|
12 |
A" |
933 |
926 |
22.62 |
|
|
|
13 |
A" |
814 |
807 |
39.86 |
|
|
|
14 |
A" |
585 |
580 |
14.75 |
|
|
|
15 |
A" |
312 |
309 |
16.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10883.4 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 10797.4 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 SVWN/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.082 |
|
|
|
2 |
C |
-0.197 |
|
|
|
3 |
S |
-0.041 |
|
|
|
4 |
H |
0.054 |
|
|
|
5 |
H |
0.068 |
|
|
|
6 |
H |
0.086 |
|
|
|
7 |
H |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.742 |
0.107 |
0.000 |
0.749 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.023 |
-1.953 |
0.000 |
y |
-1.953 |
-23.011 |
0.000 |
z |
0.000 |
0.000 |
-29.122 |
|
Traceless |
| x | y | z |
x |
1.044 |
-1.953 |
0.000 |
y |
-1.953 |
4.062 |
0.000 |
z |
0.000 |
0.000 |
-5.106 |
|
Polar |
3z2-r2 | -10.211 |
x2-y2 | -2.012 |
xy | -1.953 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.254 |
1.461 |
0.000 |
y |
1.461 |
7.208 |
0.000 |
z |
0.000 |
0.000 |
2.641 |
<r2> (average value of r
2) Å
2
<r2> |
73.158 |
(<r2>)1/2 |
8.553 |