Vibrational Frequencies calculated at PBE1PBE/6-31G
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 |
3218 |
3076 |
0.85 |
|
|
|
2 |
A1 |
3049 |
2915 |
11.62 |
|
|
|
3 |
A1 |
1636 |
1564 |
8.21 |
|
|
|
4 |
A1 |
1510 |
1444 |
0.94 |
|
|
|
5 |
A1 |
1443 |
1380 |
34.78 |
|
|
|
6 |
A1 |
1116 |
1067 |
9.19 |
|
|
|
7 |
A1 |
862 |
824 |
0.34 |
|
|
|
8 |
A1 |
354 |
338 |
0.76 |
|
|
|
9 |
A2 |
3134 |
2996 |
0.00 |
|
|
|
10 |
A2 |
1523 |
1456 |
0.00 |
|
|
|
11 |
A2 |
1114 |
1065 |
0.00 |
|
|
|
12 |
A2 |
484 |
462 |
0.00 |
|
|
|
13 |
A2 |
49i |
47i |
0.00 |
|
|
|
14 |
B1 |
3127 |
2989 |
32.08 |
|
|
|
15 |
B1 |
1547 |
1478 |
38.62 |
|
|
|
16 |
B1 |
970 |
928 |
0.72 |
|
|
|
17 |
B1 |
158 |
151 |
0.04 |
|
|
|
18 |
B2 |
3217 |
3075 |
21.60 |
|
|
|
19 |
B2 |
3050 |
2915 |
1.48 |
|
|
|
20 |
B2 |
1499 |
1433 |
20.12 |
|
|
|
21 |
B2 |
1429 |
1366 |
0.94 |
|
|
|
22 |
B2 |
1190 |
1138 |
6.13 |
|
|
|
23 |
B2 |
905 |
865 |
17.46 |
|
|
|
24 |
B2 |
638 |
610 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18561.4 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 17742.9 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.170 |
|
|
|
2 |
N |
-0.170 |
|
|
|
3 |
C |
-0.423 |
|
|
|
4 |
C |
-0.423 |
|
|
|
5 |
H |
0.213 |
|
|
|
6 |
H |
0.213 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.190 |
|
|
|
9 |
H |
0.190 |
|
|
|
10 |
H |
0.190 |
|
|
|
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 |
3.836 |
3.836 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.538 |
0.000 |
0.000 |
y |
0.000 |
-23.275 |
0.000 |
z |
0.000 |
0.000 |
-29.552 |
|
Traceless |
| x | y | z |
x |
1.876 |
0.000 |
0.000 |
y |
0.000 |
3.769 |
0.000 |
z |
0.000 |
0.000 |
-5.645 |
|
Polar |
3z2-r2 | -11.291 |
x2-y2 | -1.262 |
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 |
3.825 |
0.000 |
0.000 |
y |
0.000 |
6.996 |
0.000 |
z |
0.000 |
0.000 |
4.625 |
<r2> (average value of r
2) Å
2
<r2> |
81.492 |
(<r2>)1/2 |
9.027 |