Vibrational Frequencies calculated at HF/cc-pV(T+d)Z
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3295 |
3000 |
21.89 |
152.50 |
0.13 |
0.22 |
2 |
A1 |
1925 |
1753 |
578.59 |
49.35 |
0.23 |
0.38 |
3 |
A1 |
1498 |
1364 |
4.45 |
18.61 |
0.54 |
0.70 |
4 |
A1 |
905 |
824 |
41.22 |
36.07 |
0.24 |
0.38 |
5 |
B1 |
881 |
802 |
87.47 |
6.11 |
0.75 |
0.86 |
6 |
B1 |
466 |
425 |
5.24 |
0.58 |
0.75 |
0.86 |
7 |
B2 |
3384 |
3080 |
2.10 |
88.25 |
0.75 |
0.86 |
8 |
B2 |
1025 |
933 |
0.48 |
0.58 |
0.75 |
0.86 |
9 |
B2 |
401 |
365 |
0.97 |
0.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6889.9 cm
-1
Scaled (by 0.9103) Zero Point Vibrational Energy (zpe) 6271.8 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 HF/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.388 |
|
|
|
2 |
C |
0.084 |
|
|
|
3 |
S |
-0.050 |
|
|
|
4 |
H |
0.177 |
|
|
|
5 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.503 |
1.503 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.850 |
0.000 |
0.000 |
y |
0.000 |
-23.713 |
0.000 |
z |
0.000 |
0.000 |
-21.580 |
|
Traceless |
| x | y | z |
x |
-5.203 |
0.000 |
0.000 |
y |
0.000 |
1.002 |
0.000 |
z |
0.000 |
0.000 |
4.201 |
|
Polar |
3z2-r2 | 8.403 |
x2-y2 | -4.136 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.500 |
0.000 |
0.000 |
y |
0.000 |
3.827 |
0.000 |
z |
0.000 |
0.000 |
10.980 |
<r2> (average value of r
2) Å
2
<r2> |
66.082 |
(<r2>)1/2 |
8.129 |