Vibrational Frequencies calculated at mPW1PW91/TZVP
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' |
3585 |
3420 |
16.93 |
100.19 |
0.63 |
0.77 |
2 |
A' |
3426 |
3268 |
14.31 |
331.14 |
0.28 |
0.43 |
3 |
A' |
2950 |
2814 |
104.84 |
164.32 |
0.51 |
0.68 |
4 |
A' |
1714 |
1635 |
13.48 |
23.98 |
0.48 |
0.65 |
5 |
A' |
1465 |
1397 |
12.14 |
7.45 |
0.37 |
0.54 |
6 |
A' |
1406 |
1342 |
22.50 |
3.73 |
0.74 |
0.85 |
7 |
A' |
1088 |
1038 |
23.45 |
10.90 |
0.52 |
0.68 |
8 |
A" |
1172 |
1118 |
10.50 |
1.99 |
0.75 |
0.86 |
9 |
A" |
851 |
812 |
179.11 |
0.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8828.5 cm
-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 8422.4 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 mPW1PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.198 |
|
|
|
2 |
N |
-0.330 |
|
|
|
3 |
H |
0.056 |
|
|
|
4 |
H |
0.211 |
|
|
|
5 |
H |
0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.392 |
-3.284 |
0.000 |
3.566 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.041 |
-2.346 |
0.000 |
y |
-2.346 |
-13.706 |
0.000 |
z |
0.000 |
0.000 |
-13.848 |
|
Traceless |
| x | y | z |
x |
1.736 |
-2.346 |
0.000 |
y |
-2.346 |
-0.762 |
0.000 |
z |
0.000 |
0.000 |
-0.974 |
|
Polar |
3z2-r2 | -1.948 |
x2-y2 | 1.665 |
xy | -2.346 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.208 |
-0.075 |
0.000 |
y |
-0.075 |
4.290 |
0.000 |
z |
0.000 |
0.000 |
2.130 |
<r2> (average value of r
2) Å
2
<r2> |
19.828 |
(<r2>)1/2 |
4.453 |