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' |
3191 |
3147 |
7.37 |
|
|
|
2 |
A' |
3117 |
3074 |
6.58 |
|
|
|
3 |
A' |
3100 |
3058 |
5.07 |
|
|
|
4 |
A' |
3093 |
3051 |
8.29 |
|
|
|
5 |
A' |
3064 |
3022 |
7.29 |
|
|
|
6 |
A' |
2778 |
2740 |
122.48 |
|
|
|
7 |
A' |
1725 |
1702 |
266.38 |
|
|
|
8 |
A' |
1652 |
1629 |
59.83 |
|
|
|
9 |
A' |
1610 |
1588 |
21.72 |
|
|
|
10 |
A' |
1417 |
1397 |
3.76 |
|
|
|
11 |
A' |
1375 |
1356 |
0.01 |
|
|
|
12 |
A' |
1285 |
1268 |
2.62 |
|
|
|
13 |
A' |
1279 |
1262 |
1.95 |
|
|
|
14 |
A' |
1226 |
1209 |
5.21 |
|
|
|
15 |
A' |
1167 |
1151 |
14.39 |
|
|
|
16 |
A' |
1112 |
1096 |
102.67 |
|
|
|
17 |
A' |
942 |
929 |
5.67 |
|
|
|
18 |
A' |
584 |
576 |
14.49 |
|
|
|
19 |
A' |
422 |
416 |
0.51 |
|
|
|
20 |
A' |
370 |
365 |
3.65 |
|
|
|
21 |
A' |
142 |
140 |
4.66 |
|
|
|
22 |
A" |
1023 |
1009 |
36.70 |
|
|
|
23 |
A" |
982 |
968 |
2.87 |
|
|
|
24 |
A" |
951 |
938 |
7.67 |
|
|
|
25 |
A" |
909 |
896 |
29.09 |
|
|
|
26 |
A" |
850 |
838 |
6.49 |
|
|
|
27 |
A" |
635 |
626 |
1.71 |
|
|
|
28 |
A" |
279 |
276 |
5.04 |
|
|
|
29 |
A" |
216 |
213 |
1.06 |
|
|
|
30 |
A" |
97 |
95 |
2.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20296.0 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 20017.9 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 |
0.235 |
|
|
|
2 |
O |
-0.393 |
|
|
|
3 |
C |
-0.123 |
|
|
|
4 |
C |
-0.067 |
|
|
|
5 |
C |
-0.044 |
|
|
|
6 |
C |
-0.261 |
|
|
|
7 |
H |
0.062 |
|
|
|
8 |
H |
0.117 |
|
|
|
9 |
H |
0.108 |
|
|
|
10 |
H |
0.112 |
|
|
|
11 |
H |
0.124 |
|
|
|
12 |
H |
0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.093 |
3.824 |
0.000 |
3.977 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.560 |
-2.818 |
0.000 |
y |
-2.818 |
-41.395 |
0.000 |
z |
0.000 |
0.000 |
-37.226 |
|
Traceless |
| x | y | z |
x |
6.750 |
-2.818 |
0.000 |
y |
-2.818 |
-6.501 |
0.000 |
z |
0.000 |
0.000 |
-0.249 |
|
Polar |
3z2-r2 | -0.498 |
x2-y2 | 8.834 |
xy | -2.818 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.666 |
3.205 |
0.000 |
y |
3.205 |
17.786 |
0.000 |
z |
0.000 |
0.000 |
3.217 |
<r2> (average value of r
2) Å
2
<r2> |
244.220 |
(<r2>)1/2 |
15.628 |