Vibrational Frequencies calculated at PBEPBE/6-311G*
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' |
3055 |
3023 |
31.08 |
|
|
|
2 |
A' |
3053 |
3021 |
33.01 |
|
|
|
3 |
A' |
2979 |
2948 |
20.38 |
|
|
|
4 |
A' |
2891 |
2861 |
104.73 |
|
|
|
5 |
A' |
2871 |
2841 |
44.07 |
|
|
|
6 |
A' |
1499 |
1484 |
2.61 |
|
|
|
7 |
A' |
1477 |
1461 |
2.72 |
|
|
|
8 |
A' |
1467 |
1452 |
10.93 |
|
|
|
9 |
A' |
1440 |
1425 |
0.31 |
|
|
|
10 |
A' |
1389 |
1375 |
37.03 |
|
|
|
11 |
A' |
1358 |
1344 |
0.74 |
|
|
|
12 |
A' |
1202 |
1189 |
31.28 |
|
|
|
13 |
A' |
1127 |
1115 |
148.80 |
|
|
|
14 |
A' |
1092 |
1081 |
4.47 |
|
|
|
15 |
A' |
1013 |
1003 |
18.71 |
|
|
|
16 |
A' |
849 |
840 |
12.08 |
|
|
|
17 |
A' |
458 |
454 |
0.49 |
|
|
|
18 |
A' |
282 |
279 |
2.56 |
|
|
|
19 |
A" |
3056 |
3024 |
33.79 |
|
|
|
20 |
A" |
2928 |
2898 |
76.42 |
|
|
|
21 |
A" |
2894 |
2864 |
94.00 |
|
|
|
22 |
A" |
1451 |
1436 |
11.81 |
|
|
|
23 |
A" |
1448 |
1433 |
4.64 |
|
|
|
24 |
A" |
1269 |
1256 |
1.64 |
|
|
|
25 |
A" |
1167 |
1155 |
9.34 |
|
|
|
26 |
A" |
1136 |
1124 |
0.26 |
|
|
|
27 |
A" |
806 |
797 |
0.42 |
|
|
|
28 |
A" |
266 |
263 |
2.24 |
|
|
|
29 |
A" |
215 |
213 |
0.83 |
|
|
|
30 |
A" |
119 |
118 |
2.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23128.7 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 22888.1 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.456 |
|
|
|
2 |
O |
-0.288 |
|
|
|
3 |
C |
-0.226 |
|
|
|
4 |
C |
-0.653 |
|
|
|
5 |
H |
0.218 |
|
|
|
6 |
H |
0.190 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.184 |
|
|
|
9 |
H |
0.184 |
|
|
|
10 |
H |
0.211 |
|
|
|
11 |
H |
0.222 |
|
|
|
12 |
H |
0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.894 |
-0.636 |
0.000 |
1.097 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.073 |
1.724 |
0.000 |
y |
1.724 |
-25.855 |
0.000 |
z |
0.000 |
0.000 |
-26.965 |
|
Traceless |
| x | y | z |
x |
0.336 |
1.724 |
0.000 |
y |
1.724 |
0.664 |
0.000 |
z |
0.000 |
0.000 |
-1.001 |
|
Polar |
3z2-r2 | -2.001 |
x2-y2 | -0.219 |
xy | 1.724 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.550 |
0.828 |
0.000 |
y |
0.828 |
6.505 |
0.000 |
z |
0.000 |
0.000 |
5.583 |
<r2> (average value of r
2) Å
2
<r2> |
104.081 |
(<r2>)1/2 |
10.202 |