Vibrational Frequencies calculated at PBE1PBE/daug-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 |
A1 |
3068 |
3068 |
1.76 |
193.69 |
0.00 |
0.01 |
2 |
A1 |
2389 |
2389 |
12.62 |
80.18 |
0.15 |
0.25 |
3 |
A1 |
1399 |
1399 |
2.92 |
5.60 |
0.40 |
0.57 |
4 |
A1 |
947 |
947 |
0.98 |
5.41 |
0.04 |
0.08 |
5 |
E |
3147 |
3147 |
0.15 |
55.84 |
0.75 |
0.86 |
5 |
E |
3147 |
3147 |
0.15 |
55.74 |
0.75 |
0.86 |
6 |
E |
1465 |
1465 |
11.55 |
5.03 |
0.75 |
0.86 |
6 |
E |
1465 |
1465 |
11.55 |
4.97 |
0.75 |
0.86 |
7 |
E |
1053 |
1053 |
2.37 |
0.11 |
0.75 |
0.86 |
7 |
E |
1053 |
1053 |
2.37 |
0.11 |
0.75 |
0.86 |
8 |
E |
386 |
386 |
0.51 |
1.30 |
0.75 |
0.86 |
8 |
E |
386 |
386 |
0.51 |
1.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9952.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9952.0 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 PBE1PBE/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.085 |
|
|
|
2 |
C |
-0.239 |
|
|
|
3 |
N |
-0.746 |
|
|
|
4 |
H |
0.356 |
|
|
|
5 |
H |
0.356 |
|
|
|
6 |
H |
0.356 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-4.050 |
4.050 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.580 |
0.000 |
0.000 |
y |
0.000 |
-17.580 |
0.000 |
z |
0.000 |
0.000 |
-20.757 |
|
Traceless |
| x | y | z |
x |
1.588 |
0.000 |
0.000 |
y |
0.000 |
1.588 |
0.000 |
z |
0.000 |
0.000 |
-3.177 |
|
Polar |
3z2-r2 | -6.354 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.603 |
0.000 |
0.000 |
y |
0.000 |
3.603 |
0.000 |
z |
0.000 |
0.000 |
5.925 |
<r2> (average value of r
2) Å
2
<r2> |
44.915 |
(<r2>)1/2 |
6.702 |