Vibrational Frequencies calculated at B3LYP/STO-3G
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' |
3479 |
3105 |
2.24 |
|
|
|
2 |
A' |
3340 |
2981 |
4.75 |
|
|
|
3 |
A' |
3311 |
2954 |
2.54 |
|
|
|
4 |
A' |
3303 |
2948 |
5.32 |
|
|
|
5 |
A' |
2957 |
2639 |
28.36 |
|
|
|
6 |
A' |
1698 |
1516 |
2.29 |
|
|
|
7 |
A' |
1686 |
1505 |
0.46 |
|
|
|
8 |
A' |
1670 |
1490 |
1.48 |
|
|
|
9 |
A' |
1577 |
1407 |
0.30 |
|
|
|
10 |
A' |
1518 |
1355 |
1.10 |
|
|
|
11 |
A' |
1402 |
1251 |
24.24 |
|
|
|
12 |
A' |
1228 |
1096 |
5.99 |
|
|
|
13 |
A' |
1133 |
1011 |
0.01 |
|
|
|
14 |
A' |
1057 |
943 |
2.26 |
|
|
|
15 |
A' |
972 |
868 |
2.36 |
|
|
|
16 |
A' |
853 |
761 |
1.43 |
|
|
|
17 |
A' |
370 |
330 |
0.16 |
|
|
|
18 |
A' |
231 |
206 |
1.16 |
|
|
|
19 |
A" |
3481 |
3106 |
4.26 |
|
|
|
20 |
A" |
3445 |
3074 |
4.02 |
|
|
|
21 |
A" |
3409 |
3043 |
6.17 |
|
|
|
22 |
A" |
1687 |
1506 |
3.72 |
|
|
|
23 |
A" |
1429 |
1275 |
0.01 |
|
|
|
24 |
A" |
1359 |
1213 |
0.11 |
|
|
|
25 |
A" |
1164 |
1039 |
0.18 |
|
|
|
26 |
A" |
944 |
842 |
0.63 |
|
|
|
27 |
A" |
800 |
714 |
4.98 |
|
|
|
28 |
A" |
222 |
198 |
0.77 |
|
|
|
29 |
A" |
183 |
164 |
9.78 |
|
|
|
30 |
A" |
103 |
92 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25005.8 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 22315.2 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 B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.074 |
|
|
|
2 |
H |
0.072 |
|
|
|
3 |
H |
0.072 |
|
|
|
4 |
C |
-0.218 |
|
|
|
5 |
H |
0.071 |
|
|
|
6 |
H |
0.071 |
|
|
|
7 |
C |
-0.129 |
|
|
|
8 |
H |
0.069 |
|
|
|
9 |
H |
0.069 |
|
|
|
10 |
C |
-0.212 |
|
|
|
11 |
H |
-0.028 |
|
|
|
12 |
S |
0.089 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.539 |
0.732 |
0.000 |
0.909 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.608 |
-1.598 |
0.000 |
y |
-1.598 |
-29.987 |
0.000 |
z |
0.000 |
0.000 |
-31.359 |
|
Traceless |
| x | y | z |
x |
-0.935 |
-1.598 |
0.000 |
y |
-1.598 |
1.497 |
0.000 |
z |
0.000 |
0.000 |
-0.562 |
|
Polar |
3z2-r2 | -1.123 |
x2-y2 | -1.621 |
xy | -1.598 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.709 |
-0.366 |
0.000 |
y |
-0.366 |
3.454 |
0.000 |
z |
0.000 |
0.000 |
2.455 |
<r2> (average value of r
2) Å
2
<r2> |
159.472 |
(<r2>)1/2 |
12.628 |