Vibrational Frequencies calculated at B97D3/cc-pVQZ
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' |
3174 |
3174 |
9.42 |
|
|
|
2 |
A' |
3109 |
3109 |
2.10 |
|
|
|
3 |
A' |
3086 |
3086 |
3.86 |
|
|
|
4 |
A' |
2620 |
2620 |
2.43 |
|
|
|
5 |
A' |
1606 |
1606 |
52.26 |
|
|
|
6 |
A' |
1400 |
1400 |
9.52 |
|
|
|
7 |
A' |
1284 |
1284 |
0.66 |
|
|
|
8 |
A' |
1065 |
1065 |
21.43 |
|
|
|
9 |
A' |
883 |
883 |
3.78 |
|
|
|
10 |
A' |
679 |
679 |
19.64 |
|
|
|
11 |
A' |
377 |
377 |
3.48 |
|
|
|
12 |
A" |
961 |
961 |
18.92 |
|
|
|
13 |
A" |
849 |
849 |
39.47 |
|
|
|
14 |
A" |
590 |
590 |
15.45 |
|
|
|
15 |
A" |
292 |
292 |
10.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10986.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10986.4 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 B97D3/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.256 |
|
|
|
2 |
C |
-0.245 |
|
|
|
3 |
S |
0.063 |
|
|
|
4 |
H |
0.100 |
|
|
|
5 |
H |
0.132 |
|
|
|
6 |
H |
0.149 |
|
|
|
7 |
H |
0.057 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.709 |
0.246 |
0.000 |
0.750 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.183 |
-1.926 |
0.000 |
y |
-1.926 |
-23.520 |
0.000 |
z |
0.000 |
0.000 |
-29.335 |
|
Traceless |
| x | y | z |
x |
1.244 |
-1.926 |
0.000 |
y |
-1.926 |
3.739 |
0.000 |
z |
0.000 |
0.000 |
-4.984 |
|
Polar |
3z2-r2 | -9.967 |
x2-y2 | -1.663 |
xy | -1.926 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.084 |
1.746 |
0.000 |
y |
1.746 |
8.074 |
0.000 |
z |
0.000 |
0.000 |
4.636 |
<r2> (average value of r
2) Å
2
<r2> |
73.610 |
(<r2>)1/2 |
8.580 |