Vibrational Frequencies calculated at B3LYPultrafine/6-311+G(3df,2p)
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' |
3194 |
3194 |
7.78 |
|
|
|
2 |
A' |
3187 |
3187 |
10.59 |
|
|
|
3 |
A' |
3178 |
3178 |
11.06 |
|
|
|
4 |
A' |
3166 |
3166 |
1.47 |
|
|
|
5 |
A' |
3156 |
3156 |
3.07 |
|
|
|
6 |
A' |
2880 |
2880 |
110.08 |
|
|
|
7 |
A' |
1775 |
1775 |
289.13 |
|
|
|
8 |
A' |
1638 |
1638 |
31.92 |
|
|
|
9 |
A' |
1621 |
1621 |
11.31 |
|
|
|
10 |
A' |
1524 |
1524 |
0.70 |
|
|
|
11 |
A' |
1488 |
1488 |
12.02 |
|
|
|
12 |
A' |
1423 |
1423 |
5.69 |
|
|
|
13 |
A' |
1354 |
1354 |
5.44 |
|
|
|
14 |
A' |
1336 |
1336 |
17.06 |
|
|
|
15 |
A' |
1220 |
1220 |
50.27 |
|
|
|
16 |
A' |
1189 |
1189 |
33.03 |
|
|
|
17 |
A' |
1186 |
1186 |
5.55 |
|
|
|
18 |
A' |
1102 |
1102 |
4.33 |
|
|
|
19 |
A' |
1043 |
1043 |
1.61 |
|
|
|
20 |
A' |
1000 |
1000 |
0.18 |
|
|
|
21 |
A' |
834 |
834 |
33.12 |
|
|
|
22 |
A' |
662 |
662 |
23.39 |
|
|
|
23 |
A' |
629 |
629 |
0.32 |
|
|
|
24 |
A' |
442 |
442 |
0.32 |
|
|
|
25 |
A' |
221 |
221 |
7.84 |
|
|
|
26 |
A" |
1037 |
1037 |
1.01 |
|
|
|
27 |
A" |
1024 |
1024 |
0.11 |
|
|
|
28 |
A" |
1011 |
1011 |
0.01 |
|
|
|
29 |
A" |
951 |
951 |
1.23 |
|
|
|
30 |
A" |
872 |
872 |
0.01 |
|
|
|
31 |
A" |
764 |
764 |
53.38 |
|
|
|
32 |
A" |
697 |
697 |
21.86 |
|
|
|
33 |
A" |
465 |
465 |
6.51 |
|
|
|
34 |
A" |
418 |
418 |
0.10 |
|
|
|
35 |
A" |
235 |
235 |
7.40 |
|
|
|
36 |
A" |
116 |
116 |
5.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24016.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24016.3 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 B3LYPultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.798 |
|
|
|
2 |
C |
0.139 |
|
|
|
3 |
C |
-0.129 |
|
|
|
4 |
C |
-0.224 |
|
|
|
5 |
C |
-0.175 |
|
|
|
6 |
C |
-0.814 |
|
|
|
7 |
C |
0.208 |
|
|
|
8 |
O |
-0.622 |
|
|
|
9 |
H |
0.117 |
|
|
|
10 |
H |
0.156 |
|
|
|
11 |
H |
0.138 |
|
|
|
12 |
H |
0.136 |
|
|
|
13 |
H |
0.137 |
|
|
|
14 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.328 |
-2.616 |
0.000 |
3.502 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.203 |
6.467 |
0.000 |
y |
6.467 |
-47.990 |
0.000 |
z |
0.000 |
0.000 |
-49.332 |
|
Traceless |
| x | y | z |
x |
3.458 |
6.467 |
0.000 |
y |
6.467 |
-0.723 |
0.000 |
z |
0.000 |
0.000 |
-2.735 |
|
Polar |
3z2-r2 | -5.470 |
x2-y2 | 2.787 |
xy | 6.467 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.118 |
-1.227 |
0.000 |
y |
-1.227 |
16.864 |
0.000 |
z |
0.000 |
0.000 |
7.358 |
<r2> (average value of r
2) Å
2
<r2> |
261.543 |
(<r2>)1/2 |
16.172 |