Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
3173 |
3045 |
0.47 |
|
|
|
2 |
A1 |
3031 |
2908 |
13.82 |
|
|
|
3 |
A1 |
1699 |
1630 |
17.68 |
|
|
|
4 |
A1 |
1469 |
1409 |
0.97 |
|
|
|
5 |
A1 |
1403 |
1346 |
22.36 |
|
|
|
6 |
A1 |
1096 |
1052 |
5.85 |
|
|
|
7 |
A1 |
896 |
859 |
0.07 |
|
|
|
8 |
A1 |
371 |
356 |
0.68 |
|
|
|
9 |
A2 |
3105 |
2980 |
0.00 |
|
|
|
10 |
A2 |
1472 |
1413 |
0.00 |
|
|
|
11 |
A2 |
1074 |
1030 |
0.00 |
|
|
|
12 |
A2 |
487 |
468 |
0.00 |
|
|
|
13 |
A2 |
37i |
35i |
0.00 |
|
|
|
14 |
B1 |
3098 |
2973 |
29.06 |
|
|
|
15 |
B1 |
1498 |
1438 |
30.58 |
|
|
|
16 |
B1 |
937 |
900 |
3.30 |
|
|
|
17 |
B1 |
187 |
179 |
0.08 |
|
|
|
18 |
B2 |
3172 |
3044 |
25.51 |
|
|
|
19 |
B2 |
3032 |
2909 |
1.88 |
|
|
|
20 |
B2 |
1454 |
1395 |
17.62 |
|
|
|
21 |
B2 |
1381 |
1326 |
1.97 |
|
|
|
22 |
B2 |
1174 |
1126 |
11.22 |
|
|
|
23 |
B2 |
969 |
930 |
15.11 |
|
|
|
24 |
B2 |
635 |
609 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18387.4 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 17644.6 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 PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.050 |
|
|
|
2 |
N |
-0.050 |
|
|
|
3 |
C |
-0.388 |
|
|
|
4 |
C |
-0.388 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.162 |
|
|
|
7 |
H |
0.138 |
|
|
|
8 |
H |
0.138 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.138 |
|
|
|
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 |
3.415 |
3.415 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.516 |
0.000 |
0.000 |
y |
0.000 |
-23.653 |
0.000 |
z |
0.000 |
0.000 |
-29.405 |
|
Traceless |
| x | y | z |
x |
2.013 |
0.000 |
0.000 |
y |
0.000 |
3.307 |
0.000 |
z |
0.000 |
0.000 |
-5.320 |
|
Polar |
3z2-r2 | -10.640 |
x2-y2 | -0.863 |
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 |
4.569 |
0.000 |
0.000 |
y |
0.000 |
7.584 |
0.000 |
z |
0.000 |
0.000 |
5.467 |
<r2> (average value of r
2) Å
2
<r2> |
79.182 |
(<r2>)1/2 |
8.898 |