Vibrational Frequencies calculated at PBEPBE/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 |
A |
3520 |
3471 |
0.23 |
|
|
|
2 |
A |
3413 |
3366 |
0.41 |
|
|
|
3 |
A |
3081 |
3038 |
0.14 |
|
|
|
4 |
A |
1719 |
1695 |
0.42 |
|
|
|
5 |
A |
1598 |
1576 |
21.87 |
|
|
|
6 |
A |
1295 |
1277 |
0.69 |
|
|
|
7 |
A |
1259 |
1242 |
0.00 |
|
|
|
8 |
A |
1019 |
1005 |
0.74 |
|
|
|
9 |
A |
897 |
884 |
54.22 |
|
|
|
10 |
A |
801 |
790 |
138.89 |
|
|
|
11 |
A |
543 |
536 |
1.16 |
|
|
|
12 |
A |
339 |
335 |
0.01 |
|
|
|
13 |
A |
248 |
245 |
20.02 |
|
|
|
14 |
B |
3518 |
3470 |
1.60 |
|
|
|
15 |
B |
3410 |
3363 |
3.42 |
|
|
|
16 |
B |
3083 |
3041 |
54.94 |
|
|
|
17 |
B |
1605 |
1583 |
39.72 |
|
|
|
18 |
B |
1354 |
1336 |
11.09 |
|
|
|
19 |
B |
1177 |
1160 |
77.02 |
|
|
|
20 |
B |
1097 |
1082 |
0.79 |
|
|
|
21 |
B |
758 |
747 |
217.53 |
|
|
|
22 |
B |
728 |
718 |
234.70 |
|
|
|
23 |
B |
355 |
351 |
56.76 |
|
|
|
24 |
B |
256 |
252 |
81.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18535.4 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 18281.4 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.011 |
|
|
|
2 |
C |
0.011 |
|
|
|
3 |
N |
-0.593 |
|
|
|
4 |
N |
-0.593 |
|
|
|
5 |
H |
0.084 |
|
|
|
6 |
H |
0.084 |
|
|
|
7 |
H |
0.247 |
|
|
|
8 |
H |
0.247 |
|
|
|
9 |
H |
0.251 |
|
|
|
10 |
H |
0.251 |
|
|
|
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 |
2.243 |
2.243 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.552 |
-1.939 |
0.000 |
y |
-1.939 |
-22.045 |
0.000 |
z |
0.000 |
0.000 |
-27.750 |
|
Traceless |
| x | y | z |
x |
4.345 |
-1.939 |
0.000 |
y |
-1.939 |
2.106 |
0.000 |
z |
0.000 |
0.000 |
-6.452 |
|
Polar |
3z2-r2 | -12.903 |
x2-y2 | 1.493 |
xy | -1.939 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.370 |
-0.009 |
0.000 |
y |
-0.009 |
8.973 |
0.000 |
z |
0.000 |
0.000 |
2.791 |
<r2> (average value of r
2) Å
2
<r2> |
98.388 |
(<r2>)1/2 |
9.919 |