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 |
3511 |
3471 |
19.89 |
|
|
|
2 |
A |
3435 |
3396 |
0.30 |
|
|
|
3 |
A |
2295 |
2269 |
0.31 |
|
|
|
4 |
A |
1597 |
1579 |
5.60 |
|
|
|
5 |
A |
1150 |
1138 |
0.03 |
|
|
|
6 |
A |
816 |
807 |
1.58 |
|
|
|
7 |
A |
477 |
471 |
123.96 |
|
|
|
8 |
A |
427 |
422 |
8.39 |
|
|
|
9 |
A |
389 |
385 |
12.28 |
|
|
|
10 |
A |
163 |
162 |
22.72 |
|
|
|
11 |
B |
3510 |
3471 |
19.18 |
|
|
|
12 |
B |
3439 |
3400 |
0.71 |
|
|
|
13 |
B |
1598 |
1580 |
17.03 |
|
|
|
14 |
B |
1365 |
1350 |
125.95 |
|
|
|
15 |
B |
1150 |
1137 |
0.05 |
|
|
|
16 |
B |
535 |
529 |
251.34 |
|
|
|
17 |
B |
390 |
386 |
15.24 |
|
|
|
18 |
B |
164 |
162 |
24.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13204.8 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 13056.9 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.148 |
|
|
|
2 |
C |
0.148 |
|
|
|
3 |
N |
-0.374 |
|
|
|
4 |
N |
-0.374 |
|
|
|
5 |
H |
0.111 |
|
|
|
6 |
H |
0.115 |
|
|
|
7 |
H |
0.111 |
|
|
|
8 |
H |
0.115 |
|
|
|
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 |
1.169 |
1.169 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.272 |
3.506 |
0.000 |
y |
3.506 |
-14.201 |
0.000 |
z |
0.000 |
0.000 |
-24.386 |
|
Traceless |
| x | y | z |
x |
-4.978 |
3.506 |
0.000 |
y |
3.506 |
10.128 |
0.000 |
z |
0.000 |
0.000 |
-5.150 |
|
Polar |
3z2-r2 | -10.300 |
x2-y2 | -10.071 |
xy | 3.506 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.076 |
0.178 |
0.000 |
y |
0.178 |
11.519 |
0.000 |
z |
0.000 |
0.000 |
5.067 |
<r2> (average value of r
2) Å
2
<r2> |
97.960 |
(<r2>)1/2 |
9.897 |