Vibrational Frequencies calculated at BLYP/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' |
3042 |
3019 |
42.71 |
|
|
|
2 |
A' |
3006 |
2983 |
31.58 |
|
|
|
3 |
A' |
2971 |
2948 |
14.94 |
|
|
|
4 |
A' |
2965 |
2942 |
29.45 |
|
|
|
5 |
A' |
2402 |
2384 |
64.95 |
|
|
|
6 |
A' |
1517 |
1506 |
5.00 |
|
|
|
7 |
A' |
1504 |
1492 |
2.08 |
|
|
|
8 |
A' |
1487 |
1476 |
2.40 |
|
|
|
9 |
A' |
1419 |
1409 |
2.84 |
|
|
|
10 |
A' |
1356 |
1345 |
1.40 |
|
|
|
11 |
A' |
1255 |
1246 |
43.18 |
|
|
|
12 |
A' |
1113 |
1105 |
5.77 |
|
|
|
13 |
A' |
1011 |
1003 |
0.99 |
|
|
|
14 |
A' |
910 |
904 |
4.18 |
|
|
|
15 |
A' |
783 |
777 |
4.79 |
|
|
|
16 |
A' |
651 |
646 |
7.21 |
|
|
|
17 |
A' |
332 |
329 |
1.53 |
|
|
|
18 |
A' |
215 |
214 |
3.79 |
|
|
|
19 |
A" |
3071 |
3047 |
42.83 |
|
|
|
20 |
A" |
3036 |
3013 |
39.50 |
|
|
|
21 |
A" |
3002 |
2979 |
1.96 |
|
|
|
22 |
A" |
1507 |
1495 |
7.57 |
|
|
|
23 |
A" |
1311 |
1301 |
0.00 |
|
|
|
24 |
A" |
1236 |
1227 |
0.10 |
|
|
|
25 |
A" |
1047 |
1039 |
2.36 |
|
|
|
26 |
A" |
868 |
861 |
0.00 |
|
|
|
27 |
A" |
757 |
751 |
5.45 |
|
|
|
28 |
A" |
231 |
229 |
0.02 |
|
|
|
29 |
A" |
135 |
134 |
16.13 |
|
|
|
30 |
A" |
94 |
93 |
10.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22116.4 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 21948.3 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.128 |
|
|
|
2 |
H |
0.123 |
|
|
|
3 |
H |
0.123 |
|
|
|
4 |
C |
-0.369 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
H |
0.134 |
|
|
|
7 |
C |
-0.195 |
|
|
|
8 |
H |
0.154 |
|
|
|
9 |
H |
0.154 |
|
|
|
10 |
C |
-0.406 |
|
|
|
11 |
H |
0.038 |
|
|
|
12 |
S |
-0.016 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.529 |
1.450 |
0.000 |
2.107 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.090 |
-3.339 |
0.000 |
y |
-3.339 |
-33.169 |
0.000 |
z |
0.000 |
0.000 |
-35.655 |
|
Traceless |
| x | y | z |
x |
-0.677 |
-3.339 |
0.000 |
y |
-3.339 |
2.203 |
0.000 |
z |
0.000 |
0.000 |
-1.526 |
|
Polar |
3z2-r2 | -3.052 |
x2-y2 | -1.920 |
xy | -3.339 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
166.296 |
(<r2>)1/2 |
12.896 |