Vibrational Frequencies calculated at B2PLYP/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' |
3470 |
3470 |
53.03 |
|
|
|
2 |
A' |
3169 |
3169 |
6.06 |
|
|
|
3 |
A' |
3055 |
3055 |
0.75 |
|
|
|
4 |
A' |
2153 |
2153 |
49.85 |
|
|
|
5 |
A' |
1736 |
1736 |
185.62 |
|
|
|
6 |
A' |
1476 |
1476 |
18.91 |
|
|
|
7 |
A' |
1399 |
1399 |
33.51 |
|
|
|
8 |
A' |
1216 |
1216 |
140.78 |
|
|
|
9 |
A' |
987 |
987 |
30.75 |
|
|
|
10 |
A' |
746 |
746 |
15.56 |
|
|
|
11 |
A' |
671 |
671 |
41.26 |
|
|
|
12 |
A' |
597 |
597 |
10.40 |
|
|
|
13 |
A' |
439 |
439 |
2.41 |
|
|
|
14 |
A' |
171 |
171 |
4.97 |
|
|
|
15 |
A" |
3121 |
3121 |
3.32 |
|
|
|
16 |
A" |
1484 |
1484 |
9.70 |
|
|
|
17 |
A" |
1049 |
1049 |
4.85 |
|
|
|
18 |
A" |
722 |
722 |
33.35 |
|
|
|
19 |
A" |
593 |
593 |
4.66 |
|
|
|
20 |
A" |
229 |
229 |
1.58 |
|
|
|
21 |
A" |
123 |
123 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14301.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14301.7 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 B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.434 |
|
|
|
2 |
C |
0.115 |
|
|
|
3 |
O |
-0.673 |
|
|
|
4 |
C |
0.295 |
|
|
|
5 |
C |
-0.053 |
|
|
|
6 |
H |
0.161 |
|
|
|
7 |
H |
0.176 |
|
|
|
8 |
H |
0.176 |
|
|
|
9 |
H |
0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.085 |
-2.267 |
0.000 |
3.080 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.714 |
5.046 |
0.000 |
y |
5.046 |
-26.884 |
0.000 |
z |
0.000 |
0.000 |
-29.460 |
|
Traceless |
| x | y | z |
x |
-1.542 |
5.046 |
0.000 |
y |
5.046 |
2.703 |
0.000 |
z |
0.000 |
0.000 |
-1.161 |
|
Polar |
3z2-r2 | -2.323 |
x2-y2 | -2.830 |
xy | 5.046 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.167 |
0.782 |
0.000 |
y |
0.782 |
10.022 |
0.000 |
z |
0.000 |
0.000 |
5.178 |
<r2> (average value of r
2) Å
2
<r2> |
117.261 |
(<r2>)1/2 |
10.829 |