Vibrational Frequencies calculated at PBEPBE/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' |
3091 |
3056 |
7.55 |
|
|
|
2 |
A' |
2949 |
2916 |
47.94 |
|
|
|
3 |
A' |
2189 |
2165 |
426.32 |
|
|
|
4 |
A' |
1442 |
1426 |
18.73 |
|
|
|
5 |
A' |
1406 |
1391 |
6.64 |
|
|
|
6 |
A' |
1323 |
1308 |
89.60 |
|
|
|
7 |
A' |
1108 |
1096 |
12.59 |
|
|
|
8 |
A' |
895 |
885 |
16.17 |
|
|
|
9 |
A' |
640 |
633 |
10.97 |
|
|
|
10 |
A' |
239 |
236 |
6.93 |
|
|
|
11 |
A" |
3010 |
2977 |
27.89 |
|
|
|
12 |
A" |
1443 |
1427 |
8.68 |
|
|
|
13 |
A" |
1068 |
1056 |
0.04 |
|
|
|
14 |
A" |
532 |
526 |
8.74 |
|
|
|
15 |
A" |
111 |
110 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10722.8 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 10602.7 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 PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.335 |
|
|
|
2 |
N |
-0.245 |
|
|
|
3 |
N |
0.418 |
|
|
|
4 |
N |
-0.279 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.140 |
|
|
|
7 |
H |
0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.677 |
-2.467 |
0.000 |
2.558 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.034 |
1.893 |
0.000 |
y |
1.893 |
-24.308 |
0.000 |
z |
0.000 |
0.000 |
-23.320 |
|
Traceless |
| x | y | z |
x |
-1.220 |
1.893 |
0.000 |
y |
1.893 |
-0.131 |
0.000 |
z |
0.000 |
0.000 |
1.351 |
|
Polar |
3z2-r2 | 2.701 |
x2-y2 | -0.726 |
xy | 1.893 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.243 |
-1.429 |
0.000 |
y |
-1.429 |
8.107 |
0.000 |
z |
0.000 |
0.000 |
3.481 |
<r2> (average value of r
2) Å
2
<r2> |
75.529 |
(<r2>)1/2 |
8.691 |