Vibrational Frequencies calculated at PBEPBE/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 |
3616 |
3591 |
24.78 |
|
|
|
2 |
A |
3486 |
3462 |
14.66 |
|
|
|
3 |
A |
3431 |
3407 |
2.00 |
|
|
|
4 |
A |
2946 |
2926 |
69.84 |
|
|
|
5 |
A |
1682 |
1670 |
249.93 |
|
|
|
6 |
A |
1566 |
1555 |
27.39 |
|
|
|
7 |
A |
1357 |
1347 |
26.11 |
|
|
|
8 |
A |
1294 |
1285 |
22.47 |
|
|
|
9 |
A |
1081 |
1074 |
110.13 |
|
|
|
10 |
A |
1057 |
1050 |
12.52 |
|
|
|
11 |
A |
1000 |
993 |
0.22 |
|
|
|
12 |
A |
774 |
768 |
39.66 |
|
|
|
13 |
A |
565 |
561 |
106.20 |
|
|
|
14 |
A |
521 |
517 |
44.35 |
|
|
|
15 |
A |
379 |
376 |
155.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12376.7 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 12291.3 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.004 |
|
|
|
2 |
N |
-0.177 |
|
|
|
3 |
N |
-0.283 |
|
|
|
4 |
H |
0.039 |
|
|
|
5 |
H |
0.142 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.888 |
1.617 |
0.663 |
2.573 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.208 |
-2.622 |
1.438 |
y |
-2.622 |
-17.552 |
-0.034 |
z |
1.438 |
-0.034 |
-20.549 |
|
Traceless |
| x | y | z |
x |
3.842 |
-2.622 |
1.438 |
y |
-2.622 |
0.326 |
-0.034 |
z |
1.438 |
-0.034 |
-4.168 |
|
Polar |
3z2-r2 | -8.336 |
x2-y2 | 2.344 |
xy | -2.622 |
xz | 1.438 |
yz | -0.034 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.158 |
0.172 |
0.035 |
y |
0.172 |
4.396 |
-0.013 |
z |
0.035 |
-0.013 |
2.732 |
<r2> (average value of r
2) Å
2
<r2> |
44.891 |
(<r2>)1/2 |
6.700 |