Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3109 |
3109 |
4.42 |
91.85 |
0.59 |
0.74 |
2 |
A' |
2989 |
2989 |
19.01 |
109.50 |
0.11 |
0.20 |
3 |
A' |
2206 |
2206 |
21.90 |
225.14 |
0.25 |
0.40 |
4 |
A' |
1639 |
1639 |
18.88 |
63.90 |
0.21 |
0.35 |
5 |
A' |
1453 |
1453 |
10.25 |
23.17 |
0.41 |
0.59 |
6 |
A' |
1181 |
1181 |
10.45 |
2.84 |
0.70 |
0.82 |
7 |
A' |
946 |
946 |
5.84 |
2.95 |
0.00 |
0.00 |
8 |
A' |
609 |
609 |
4.01 |
5.43 |
0.19 |
0.31 |
9 |
A' |
245 |
245 |
5.38 |
9.48 |
0.46 |
0.63 |
10 |
A" |
1039 |
1039 |
20.82 |
0.96 |
0.75 |
0.86 |
11 |
A" |
754 |
754 |
1.39 |
1.70 |
0.75 |
0.86 |
12 |
A" |
353 |
353 |
6.81 |
0.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8260.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8260.6 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 PBEPBEultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.216 |
|
|
|
2 |
N |
-0.693 |
|
|
|
3 |
C |
1.134 |
|
|
|
4 |
N |
-0.963 |
|
|
|
5 |
H |
0.155 |
|
|
|
6 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.425 |
-4.391 |
0.000 |
4.412 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.865 |
-2.465 |
0.000 |
y |
-2.465 |
-24.157 |
0.000 |
z |
0.000 |
0.000 |
-23.045 |
|
Traceless |
| x | y | z |
x |
-0.264 |
-2.465 |
0.000 |
y |
-2.465 |
-0.702 |
0.000 |
z |
0.000 |
0.000 |
0.966 |
|
Polar |
3z2-r2 | 1.932 |
x2-y2 | 0.292 |
xy | -2.465 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.693 |
0.382 |
0.000 |
y |
0.382 |
9.548 |
0.000 |
z |
0.000 |
0.000 |
3.679 |
<r2> (average value of r
2) Å
2
<r2> |
71.437 |
(<r2>)1/2 |
8.452 |