Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVTZ
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' |
3443 |
3419 |
4.56 |
|
|
|
2 |
A' |
3414 |
3391 |
89.43 |
|
|
|
3 |
A' |
2188 |
2173 |
108.51 |
|
|
|
4 |
A' |
1585 |
1574 |
24.03 |
|
|
|
5 |
A' |
1069 |
1062 |
12.68 |
|
|
|
6 |
A' |
613 |
609 |
187.81 |
|
|
|
7 |
A' |
468 |
465 |
83.86 |
|
|
|
8 |
A' |
351 |
349 |
27.83 |
|
|
|
9 |
A" |
3522 |
3498 |
27.18 |
|
|
|
10 |
A" |
1164 |
1156 |
0.04 |
|
|
|
11 |
A" |
646 |
642 |
39.23 |
|
|
|
12 |
A" |
348 |
345 |
7.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9404.9 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9340.0 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.388 |
|
|
|
2 |
C |
0.127 |
|
|
|
3 |
N |
-0.177 |
|
|
|
4 |
H |
0.122 |
|
|
|
5 |
H |
0.158 |
|
|
|
6 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.047 |
-1.597 |
0.000 |
1.909 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.282 |
2.019 |
0.000 |
y |
2.019 |
-12.390 |
0.000 |
z |
0.000 |
0.000 |
-17.162 |
|
Traceless |
| x | y | z |
x |
-5.506 |
2.019 |
0.000 |
y |
2.019 |
6.332 |
0.000 |
z |
0.000 |
0.000 |
-0.826 |
|
Polar |
3z2-r2 | -1.652 |
x2-y2 | -7.892 |
xy | 2.019 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.925 |
0.117 |
0.000 |
y |
0.117 |
7.199 |
0.000 |
z |
0.000 |
0.000 |
3.128 |
<r2> (average value of r
2) Å
2
<r2> |
44.665 |
(<r2>)1/2 |
6.683 |