Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3502 |
3334 |
0.67 |
|
|
|
2 |
A' |
3175 |
3022 |
29.90 |
|
|
|
3 |
A' |
3063 |
2916 |
48.16 |
|
|
|
4 |
A' |
1746 |
1662 |
27.09 |
|
|
|
5 |
A' |
1506 |
1433 |
5.24 |
|
|
|
6 |
A' |
1371 |
1305 |
32.74 |
|
|
|
7 |
A' |
1073 |
1021 |
38.13 |
|
|
|
8 |
A" |
1171 |
1115 |
56.86 |
|
|
|
9 |
A" |
1107 |
1053 |
17.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8857.2 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 8430.2 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.201 |
|
|
|
2 |
N |
-0.353 |
|
|
|
3 |
H |
0.136 |
|
|
|
4 |
H |
0.156 |
|
|
|
5 |
H |
0.263 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.575 |
1.584 |
0.000 |
2.233 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.687 |
2.241 |
0.000 |
y |
2.241 |
-12.853 |
0.000 |
z |
0.000 |
0.000 |
-13.772 |
|
Traceless |
| x | y | z |
x |
1.625 |
2.241 |
0.000 |
y |
2.241 |
-0.123 |
0.000 |
z |
0.000 |
0.000 |
-1.502 |
|
Polar |
3z2-r2 | -3.004 |
x2-y2 | 1.166 |
xy | 2.241 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.762 |
0.106 |
-0.000 |
y |
0.106 |
4.138 |
0.000 |
z |
-0.000 |
0.000 |
1.889 |
<r2> (average value of r
2) Å
2
<r2> |
19.671 |
(<r2>)1/2 |
4.435 |