Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVTZ
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 |
3513 |
3473 |
1.50 |
|
|
|
2 |
A |
3419 |
3381 |
0.02 |
|
|
|
3 |
A |
3062 |
3028 |
0.09 |
|
|
|
4 |
A |
1692 |
1673 |
0.58 |
|
|
|
5 |
A |
1587 |
1569 |
15.90 |
|
|
|
6 |
A |
1288 |
1273 |
0.46 |
|
|
|
7 |
A |
1244 |
1230 |
0.01 |
|
|
|
8 |
A |
1002 |
991 |
0.46 |
|
|
|
9 |
A |
883 |
873 |
68.07 |
|
|
|
10 |
A |
750 |
741 |
122.94 |
|
|
|
11 |
A |
538 |
532 |
2.05 |
|
|
|
12 |
A |
327 |
324 |
3.08 |
|
|
|
13 |
A |
235 |
232 |
16.57 |
|
|
|
14 |
B |
3512 |
3472 |
5.56 |
|
|
|
15 |
B |
3417 |
3379 |
1.35 |
|
|
|
16 |
B |
3067 |
3032 |
46.00 |
|
|
|
17 |
B |
1593 |
1575 |
45.22 |
|
|
|
18 |
B |
1344 |
1329 |
10.74 |
|
|
|
19 |
B |
1152 |
1139 |
118.49 |
|
|
|
20 |
B |
1087 |
1075 |
1.83 |
|
|
|
21 |
B |
766 |
758 |
59.16 |
|
|
|
22 |
B |
696 |
688 |
293.09 |
|
|
|
23 |
B |
342 |
338 |
38.91 |
|
|
|
24 |
B |
246 |
243 |
82.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18379.5 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 18173.7 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.160 |
|
|
|
2 |
C |
-0.160 |
|
|
|
3 |
N |
-0.326 |
|
|
|
4 |
N |
-0.326 |
|
|
|
5 |
H |
0.374 |
|
|
|
6 |
H |
0.374 |
|
|
|
7 |
H |
0.064 |
|
|
|
8 |
H |
0.064 |
|
|
|
9 |
H |
0.048 |
|
|
|
10 |
H |
0.048 |
|
|
|
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 |
1.896 |
1.896 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.374 |
-1.412 |
0.000 |
y |
-1.412 |
-23.112 |
0.000 |
z |
0.000 |
0.000 |
-29.125 |
|
Traceless |
| x | y | z |
x |
4.744 |
-1.412 |
0.000 |
y |
-1.412 |
2.138 |
0.000 |
z |
0.000 |
0.000 |
-6.882 |
|
Polar |
3z2-r2 | -13.763 |
x2-y2 | 1.738 |
xy | -1.412 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.692 |
-0.150 |
0.000 |
y |
-0.150 |
10.919 |
0.000 |
z |
0.000 |
0.000 |
5.562 |
<r2> (average value of r
2) Å
2
<r2> |
98.854 |
(<r2>)1/2 |
9.943 |