Vibrational Frequencies calculated at PBEPBE/6-31G*
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' |
3421 |
3372 |
2.42 |
123.16 |
0.48 |
0.65 |
2 |
A' |
3172 |
3127 |
92.85 |
460.68 |
0.32 |
0.49 |
3 |
A' |
2814 |
2774 |
140.65 |
136.83 |
0.55 |
0.71 |
4 |
A' |
1675 |
1651 |
1.53 |
42.61 |
0.40 |
0.58 |
5 |
A' |
1422 |
1402 |
10.08 |
8.38 |
0.64 |
0.78 |
6 |
A' |
1356 |
1336 |
15.27 |
3.18 |
0.74 |
0.85 |
7 |
A' |
1046 |
1031 |
34.60 |
22.55 |
0.50 |
0.66 |
8 |
A" |
1138 |
1122 |
10.47 |
1.35 |
0.75 |
0.86 |
9 |
A" |
783 |
772 |
173.98 |
1.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8413.2 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 8292.9 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 PBEPBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.160 |
|
|
|
2 |
N |
-0.591 |
|
|
|
3 |
H |
0.099 |
|
|
|
4 |
H |
0.305 |
|
|
|
5 |
H |
0.347 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.074 |
-3.198 |
0.000 |
3.373 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.736 |
-2.038 |
0.000 |
y |
-2.038 |
-13.156 |
0.000 |
z |
0.000 |
0.000 |
-13.410 |
|
Traceless |
| x | y | z |
x |
1.548 |
-2.038 |
0.000 |
y |
-2.038 |
-0.583 |
0.000 |
z |
0.000 |
0.000 |
-0.964 |
|
Polar |
3z2-r2 | -1.929 |
x2-y2 | 1.421 |
xy | -2.038 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.891 |
-0.152 |
0.000 |
y |
-0.152 |
4.006 |
0.000 |
z |
0.000 |
0.000 |
1.423 |
<r2> (average value of r
2) Å
2
<r2> |
19.889 |
(<r2>)1/2 |
4.460 |