Vibrational Frequencies calculated at B3PW91/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' |
3554 |
3427 |
15.06 |
103.63 |
0.62 |
0.77 |
2 |
A' |
3388 |
3267 |
20.16 |
366.97 |
0.29 |
0.45 |
3 |
A' |
2928 |
2823 |
107.08 |
169.29 |
0.52 |
0.69 |
4 |
A' |
1704 |
1643 |
11.49 |
26.57 |
0.47 |
0.64 |
5 |
A' |
1454 |
1402 |
11.84 |
7.60 |
0.40 |
0.57 |
6 |
A' |
1397 |
1347 |
21.69 |
3.54 |
0.73 |
0.84 |
7 |
A' |
1083 |
1044 |
24.31 |
12.49 |
0.51 |
0.67 |
8 |
A" |
1166 |
1125 |
10.54 |
2.06 |
0.75 |
0.86 |
9 |
A" |
848 |
817 |
176.97 |
0.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8760.6 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 8447.9 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.201 |
|
|
|
2 |
N |
-0.330 |
|
|
|
3 |
H |
0.058 |
|
|
|
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 |
|
-1.382 |
-3.288 |
0.000 |
3.567 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.060 |
-2.346 |
0.000 |
y |
-2.346 |
-13.721 |
0.000 |
z |
0.000 |
0.000 |
-13.859 |
|
Traceless |
| x | y | z |
x |
1.730 |
-2.346 |
0.000 |
y |
-2.346 |
-0.761 |
0.000 |
z |
0.000 |
0.000 |
-0.969 |
|
Polar |
3z2-r2 | -1.937 |
x2-y2 | 1.661 |
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 |
3.248 |
-0.065 |
0.000 |
y |
-0.065 |
4.354 |
0.000 |
z |
0.000 |
0.000 |
2.146 |
<r2> (average value of r
2) Å
2
<r2> |
19.875 |
(<r2>)1/2 |
4.458 |