Vibrational Frequencies calculated at PBEPBEultrafine/TZVP
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' |
3431 |
3392 |
8.36 |
120.61 |
0.58 |
0.74 |
2 |
A' |
3217 |
3180 |
70.66 |
585.82 |
0.32 |
0.49 |
3 |
A' |
2838 |
2806 |
111.44 |
185.72 |
0.59 |
0.74 |
4 |
A' |
1652 |
1633 |
4.48 |
40.25 |
0.44 |
0.62 |
5 |
A' |
1417 |
1401 |
8.19 |
8.03 |
0.53 |
0.69 |
6 |
A' |
1350 |
1335 |
18.47 |
4.14 |
0.56 |
0.72 |
7 |
A' |
1049 |
1037 |
30.50 |
24.93 |
0.47 |
0.64 |
8 |
A" |
1140 |
1127 |
10.85 |
2.03 |
0.75 |
0.86 |
9 |
A" |
832 |
823 |
163.10 |
1.44 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8463.2 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 8366.7 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 PBEPBEultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.225 |
|
|
|
2 |
N |
-0.298 |
|
|
|
3 |
H |
0.067 |
|
|
|
4 |
H |
0.199 |
|
|
|
5 |
H |
0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.303 |
-3.295 |
0.000 |
3.543 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.246 |
-2.345 |
0.000 |
y |
-2.345 |
-13.901 |
0.000 |
z |
0.000 |
0.000 |
-14.014 |
|
Traceless |
| x | y | z |
x |
1.712 |
-2.345 |
0.000 |
y |
-2.345 |
-0.771 |
0.000 |
z |
0.000 |
0.000 |
-0.941 |
|
Polar |
3z2-r2 | -1.882 |
x2-y2 | 1.655 |
xy | -2.345 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.447 |
0.019 |
0.000 |
y |
0.019 |
4.707 |
0.000 |
z |
0.000 |
0.000 |
2.184 |
<r2> (average value of r
2) Å
2
<r2> |
20.152 |
(<r2>)1/2 |
4.489 |