Vibrational Frequencies calculated at B2PLYP/6-31G*
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' |
3286 |
3120 |
8.86 |
|
|
|
2 |
A' |
3228 |
3064 |
3.51 |
|
|
|
3 |
A' |
3198 |
3035 |
2.77 |
|
|
|
4 |
A' |
2733 |
2594 |
12.78 |
|
|
|
5 |
A' |
1684 |
1598 |
31.58 |
|
|
|
6 |
A' |
1464 |
1389 |
8.54 |
|
|
|
7 |
A' |
1336 |
1268 |
1.12 |
|
|
|
8 |
A' |
1108 |
1052 |
27.16 |
|
|
|
9 |
A' |
921 |
874 |
6.83 |
|
|
|
10 |
A' |
711 |
675 |
17.43 |
|
|
|
11 |
A' |
385 |
365 |
3.90 |
|
|
|
12 |
A" |
1006 |
955 |
24.26 |
|
|
|
13 |
A" |
884 |
839 |
40.75 |
|
|
|
14 |
A" |
608 |
577 |
11.55 |
|
|
|
15 |
A" |
276 |
262 |
19.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11413.6 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 10833.8 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 B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.336 |
|
|
|
2 |
C |
-0.254 |
|
|
|
3 |
S |
-0.011 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
H |
0.163 |
|
|
|
6 |
H |
0.186 |
|
|
|
7 |
H |
0.101 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.002 |
0.392 |
0.000 |
1.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.172 |
-2.034 |
0.000 |
y |
-2.034 |
-23.166 |
0.000 |
z |
0.000 |
0.000 |
-29.319 |
|
Traceless |
| x | y | z |
x |
1.071 |
-2.034 |
0.000 |
y |
-2.034 |
4.080 |
0.000 |
z |
0.000 |
0.000 |
-5.151 |
|
Polar |
3z2-r2 | -10.301 |
x2-y2 | -2.006 |
xy | -2.034 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.728 |
1.362 |
0.000 |
y |
1.362 |
6.506 |
0.000 |
z |
0.000 |
0.000 |
2.652 |
<r2> (average value of r
2) Å
2
<r2> |
73.712 |
(<r2>)1/2 |
8.586 |