Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
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 |
3541 |
3521 |
29.75 |
|
|
|
2 |
A |
3540 |
3520 |
50.78 |
|
|
|
3 |
A |
3442 |
3422 |
19.33 |
|
|
|
4 |
A |
1613 |
1604 |
224.31 |
|
|
|
5 |
A |
1551 |
1542 |
14.67 |
|
|
|
6 |
A |
1446 |
1438 |
19.17 |
|
|
|
7 |
A |
1332 |
1324 |
9.54 |
|
|
|
8 |
A |
1231 |
1224 |
13.60 |
|
|
|
9 |
A |
1111 |
1104 |
7.47 |
|
|
|
10 |
A |
1073 |
1067 |
13.22 |
|
|
|
11 |
A |
1030 |
1024 |
12.67 |
|
|
|
12 |
A |
984 |
978 |
2.03 |
|
|
|
13 |
A |
974 |
968 |
22.02 |
|
|
|
14 |
A |
742 |
737 |
64.38 |
|
|
|
15 |
A |
714 |
710 |
0.64 |
|
|
|
16 |
A |
701 |
697 |
5.90 |
|
|
|
17 |
A |
643 |
640 |
200.67 |
|
|
|
18 |
A |
478 |
476 |
61.94 |
|
|
|
19 |
A |
372 |
369 |
5.15 |
|
|
|
20 |
A |
297 |
295 |
4.19 |
|
|
|
21 |
A |
272 |
270 |
43.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13543.1 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 13464.5 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.255 |
|
|
|
2 |
H |
0.106 |
|
|
|
3 |
N |
-0.073 |
|
|
|
4 |
N |
-0.080 |
|
|
|
5 |
N |
-0.095 |
|
|
|
6 |
N |
-0.220 |
|
|
|
7 |
H |
0.109 |
|
|
|
8 |
H |
0.121 |
|
|
|
9 |
N |
-0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.861 |
3.413 |
0.952 |
6.016 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.103 |
0.584 |
-2.925 |
y |
0.584 |
-31.637 |
0.437 |
z |
-2.925 |
0.437 |
-34.193 |
|
Traceless |
| x | y | z |
x |
-0.188 |
0.584 |
-2.925 |
y |
0.584 |
2.011 |
0.437 |
z |
-2.925 |
0.437 |
-1.823 |
|
Polar |
3z2-r2 | -3.646 |
x2-y2 | -1.466 |
xy | 0.584 |
xz | -2.925 |
yz | 0.437 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.243 |
-0.013 |
-0.095 |
y |
-0.013 |
6.472 |
0.061 |
z |
-0.095 |
0.061 |
2.976 |
<r2> (average value of r
2) Å
2
<r2> |
121.635 |
(<r2>)1/2 |
11.029 |