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' |
3199 |
3199 |
5.64 |
|
|
|
2 |
A' |
3194 |
3194 |
7.68 |
|
|
|
3 |
A' |
3184 |
3184 |
6.21 |
|
|
|
4 |
A' |
3177 |
3177 |
6.45 |
|
|
|
5 |
A' |
3164 |
3164 |
0.36 |
|
|
|
6 |
A' |
1645 |
1645 |
16.11 |
|
|
|
7 |
A' |
1630 |
1630 |
2.95 |
|
|
|
8 |
A' |
1579 |
1579 |
186.70 |
|
|
|
9 |
A' |
1501 |
1501 |
10.56 |
|
|
|
10 |
A' |
1483 |
1483 |
40.18 |
|
|
|
11 |
A' |
1354 |
1354 |
14.15 |
|
|
|
12 |
A' |
1340 |
1340 |
9.02 |
|
|
|
13 |
A' |
1197 |
1197 |
9.09 |
|
|
|
14 |
A' |
1185 |
1185 |
1.54 |
|
|
|
15 |
A' |
1120 |
1120 |
166.15 |
|
|
|
16 |
A' |
1096 |
1096 |
7.71 |
|
|
|
17 |
A' |
1034 |
1034 |
3.06 |
|
|
|
18 |
A' |
992 |
992 |
0.08 |
|
|
|
19 |
A' |
826 |
826 |
37.45 |
|
|
|
20 |
A' |
681 |
681 |
10.11 |
|
|
|
21 |
A' |
623 |
623 |
0.19 |
|
|
|
22 |
A' |
449 |
449 |
1.18 |
|
|
|
23 |
A' |
258 |
258 |
1.79 |
|
|
|
24 |
A" |
1027 |
1027 |
0.02 |
|
|
|
25 |
A" |
1012 |
1012 |
0.01 |
|
|
|
26 |
A" |
967 |
967 |
4.09 |
|
|
|
27 |
A" |
867 |
867 |
0.01 |
|
|
|
28 |
A" |
778 |
778 |
62.99 |
|
|
|
29 |
A" |
684 |
684 |
18.89 |
|
|
|
30 |
A" |
473 |
473 |
2.39 |
|
|
|
31 |
A" |
420 |
420 |
0.00 |
|
|
|
32 |
A" |
247 |
247 |
0.33 |
|
|
|
33 |
A" |
112 |
112 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21248.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21248.9 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 B3LYPultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.614 |
|
|
|
2 |
C |
-0.041 |
|
|
|
3 |
C |
-0.021 |
|
|
|
4 |
C |
-0.221 |
|
|
|
5 |
C |
-0.041 |
|
|
|
6 |
C |
-0.336 |
|
|
|
7 |
N |
-0.430 |
|
|
|
8 |
O |
-0.268 |
|
|
|
9 |
H |
0.167 |
|
|
|
10 |
H |
0.139 |
|
|
|
11 |
H |
0.138 |
|
|
|
12 |
H |
0.140 |
|
|
|
13 |
H |
0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.159 |
-3.724 |
0.000 |
3.900 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.328 |
2.430 |
0.000 |
y |
2.430 |
-49.537 |
0.000 |
z |
0.000 |
0.000 |
-48.126 |
|
Traceless |
| x | y | z |
x |
6.503 |
2.430 |
0.000 |
y |
2.430 |
-4.310 |
0.000 |
z |
0.000 |
0.000 |
-2.193 |
|
Polar |
3z2-r2 | -4.385 |
x2-y2 | 7.209 |
xy | 2.430 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.721 |
-1.743 |
0.000 |
y |
-1.743 |
16.827 |
0.000 |
z |
0.000 |
0.000 |
7.062 |
<r2> (average value of r
2) Å
2
<r2> |
249.064 |
(<r2>)1/2 |
15.782 |