Vibrational Frequencies calculated at PBEPBE/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' |
3633 |
3583 |
29.27 |
|
|
|
2 |
A' |
3084 |
3042 |
18.05 |
|
|
|
3 |
A' |
3003 |
2962 |
18.82 |
|
|
|
4 |
A' |
2989 |
2948 |
11.30 |
|
|
|
5 |
A' |
1791 |
1766 |
220.81 |
|
|
|
6 |
A' |
1466 |
1446 |
10.50 |
|
|
|
7 |
A' |
1420 |
1401 |
13.52 |
|
|
|
8 |
A' |
1381 |
1362 |
7.37 |
|
|
|
9 |
A' |
1370 |
1351 |
49.37 |
|
|
|
10 |
A' |
1271 |
1254 |
0.75 |
|
|
|
11 |
A' |
1137 |
1121 |
205.49 |
|
|
|
12 |
A' |
1061 |
1046 |
61.77 |
|
|
|
13 |
A' |
990 |
977 |
3.93 |
|
|
|
14 |
A' |
799 |
788 |
12.70 |
|
|
|
15 |
A' |
592 |
583 |
16.91 |
|
|
|
16 |
A' |
453 |
446 |
21.08 |
|
|
|
17 |
A' |
243 |
239 |
2.87 |
|
|
|
18 |
A" |
3088 |
3045 |
17.69 |
|
|
|
19 |
A" |
3024 |
2983 |
4.37 |
|
|
|
20 |
A" |
1459 |
1439 |
6.30 |
|
|
|
21 |
A" |
1240 |
1223 |
0.04 |
|
|
|
22 |
A" |
1070 |
1055 |
0.10 |
|
|
|
23 |
A" |
788 |
778 |
20.51 |
|
|
|
24 |
A" |
666 |
657 |
83.92 |
|
|
|
25 |
A" |
503 |
496 |
18.56 |
|
|
|
26 |
A" |
199 |
196 |
0.01 |
|
|
|
27 |
A" |
27 |
26 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19372.3 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 19106.9 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.517 |
|
|
|
2 |
C |
-0.297 |
|
|
|
3 |
C |
-0.359 |
|
|
|
4 |
O |
-0.452 |
|
|
|
5 |
O |
-0.430 |
|
|
|
6 |
H |
0.154 |
|
|
|
7 |
H |
0.154 |
|
|
|
8 |
H |
0.118 |
|
|
|
9 |
H |
0.140 |
|
|
|
10 |
H |
0.140 |
|
|
|
11 |
H |
0.315 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.399 |
-0.194 |
0.000 |
1.412 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.971 |
-0.493 |
0.000 |
y |
-0.493 |
-24.920 |
0.000 |
z |
0.000 |
0.000 |
-29.111 |
|
Traceless |
| x | y | z |
x |
-6.955 |
-0.493 |
0.000 |
y |
-0.493 |
6.621 |
0.000 |
z |
0.000 |
0.000 |
0.334 |
|
Polar |
3z2-r2 | 0.667 |
x2-y2 | -9.051 |
xy | -0.493 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.056 |
-0.118 |
0.000 |
y |
-0.118 |
6.830 |
0.000 |
z |
0.000 |
0.000 |
4.281 |
<r2> (average value of r
2) Å
2
<r2> |
124.845 |
(<r2>)1/2 |
11.173 |