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' |
3441 |
3394 |
3.47 |
124.75 |
0.50 |
0.67 |
2 |
A' |
3201 |
3157 |
81.58 |
450.52 |
0.31 |
0.48 |
3 |
A' |
2810 |
2771 |
135.84 |
136.05 |
0.52 |
0.69 |
4 |
A' |
1649 |
1626 |
1.78 |
40.71 |
0.41 |
0.58 |
5 |
A' |
1415 |
1395 |
8.63 |
8.25 |
0.59 |
0.74 |
6 |
A' |
1344 |
1326 |
16.07 |
3.71 |
0.73 |
0.84 |
7 |
A' |
1036 |
1022 |
33.42 |
21.54 |
0.49 |
0.66 |
8 |
A" |
1135 |
1120 |
10.45 |
1.34 |
0.75 |
0.86 |
9 |
A" |
787 |
776 |
165.14 |
1.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8408.7 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 8293.5 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 |
-0.131 |
|
|
|
2 |
N |
-0.471 |
|
|
|
3 |
H |
0.066 |
|
|
|
4 |
H |
0.247 |
|
|
|
5 |
H |
0.289 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.063 |
-3.184 |
0.000 |
3.357 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.750 |
-2.018 |
0.000 |
y |
-2.018 |
-13.150 |
0.000 |
z |
0.000 |
0.000 |
-13.357 |
|
Traceless |
| x | y | z |
x |
1.504 |
-2.018 |
0.000 |
y |
-2.018 |
-0.596 |
0.000 |
z |
0.000 |
0.000 |
-0.907 |
|
Polar |
3z2-r2 | -1.814 |
x2-y2 | 1.400 |
xy | -2.018 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.924 |
-0.166 |
0.000 |
y |
-0.166 |
4.023 |
0.000 |
z |
0.000 |
0.000 |
1.459 |
<r2> (average value of r
2) Å
2
<r2> |
19.862 |
(<r2>)1/2 |
4.457 |