Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3941 |
3560 |
59.21 |
68.23 |
0.64 |
0.78 |
2 |
A' |
3799 |
3432 |
92.49 |
115.05 |
0.16 |
0.27 |
3 |
A' |
3313 |
2993 |
25.89 |
110.84 |
0.34 |
0.51 |
4 |
A' |
1802 |
1628 |
209.31 |
4.83 |
0.75 |
0.86 |
5 |
A' |
1578 |
1426 |
231.49 |
1.22 |
0.59 |
0.74 |
6 |
A' |
1385 |
1251 |
285.55 |
4.95 |
0.19 |
0.32 |
7 |
A' |
1224 |
1106 |
64.11 |
6.49 |
0.39 |
0.56 |
8 |
A' |
917 |
829 |
56.05 |
14.04 |
0.16 |
0.28 |
9 |
A' |
457 |
413 |
1.95 |
4.75 |
0.65 |
0.79 |
10 |
A" |
1074 |
970 |
20.03 |
2.73 |
0.75 |
0.86 |
11 |
A" |
669 |
605 |
11.00 |
0.75 |
0.75 |
0.86 |
12 |
A" |
369 |
334 |
277.82 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10264.4 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 9272.8 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.069 |
|
|
|
2 |
S |
-0.422 |
|
|
|
3 |
N |
-0.644 |
|
|
|
4 |
H |
0.210 |
|
|
|
5 |
H |
0.401 |
|
|
|
6 |
H |
0.385 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.517 |
3.789 |
0.000 |
5.170 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.002 |
1.132 |
0.000 |
y |
1.132 |
-21.505 |
0.000 |
z |
0.000 |
0.000 |
-27.290 |
|
Traceless |
| x | y | z |
x |
2.396 |
1.132 |
0.000 |
y |
1.132 |
3.141 |
0.000 |
z |
0.000 |
0.000 |
-5.537 |
|
Polar |
3z2-r2 | -11.073 |
x2-y2 | -0.497 |
xy | 1.132 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.048 |
2.070 |
0.000 |
y |
2.070 |
6.791 |
0.000 |
z |
0.000 |
0.000 |
2.988 |
<r2> (average value of r
2) Å
2
<r2> |
48.698 |
(<r2>)1/2 |
6.978 |