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 |
3459 |
3292 |
1.45 |
|
|
|
2 |
A |
3218 |
3062 |
21.35 |
|
|
|
3 |
A |
3117 |
2967 |
28.44 |
|
|
|
4 |
A |
1557 |
1482 |
3.27 |
|
|
|
5 |
A |
1367 |
1301 |
20.55 |
|
|
|
6 |
A |
1315 |
1252 |
36.33 |
|
|
|
7 |
A |
1273 |
1211 |
15.24 |
|
|
|
8 |
A |
1222 |
1163 |
1.08 |
|
|
|
9 |
A |
1099 |
1046 |
10.63 |
|
|
|
10 |
A |
981 |
934 |
20.72 |
|
|
|
11 |
A |
939 |
894 |
36.00 |
|
|
|
12 |
A |
814 |
774 |
7.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10179.9 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 9689.2 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 |
-0.060 |
|
|
|
2 |
N |
-0.320 |
|
|
|
3 |
O |
-0.252 |
|
|
|
4 |
H |
0.157 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
H |
0.307 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.391 |
-1.710 |
1.596 |
2.722 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.360 |
-0.225 |
-2.136 |
y |
-0.225 |
-19.434 |
-1.316 |
z |
-2.136 |
-1.316 |
-17.387 |
|
Traceless |
| x | y | z |
x |
2.051 |
-0.225 |
-2.136 |
y |
-0.225 |
-2.561 |
-1.316 |
z |
-2.136 |
-1.316 |
0.510 |
|
Polar |
3z2-r2 | 1.021 |
x2-y2 | 3.075 |
xy | -0.225 |
xz | -2.136 |
yz | -1.316 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.819 |
0.028 |
-0.047 |
y |
0.028 |
3.202 |
-0.078 |
z |
-0.047 |
-0.078 |
3.026 |
<r2> (average value of r
2) Å
2
<r2> |
33.225 |
(<r2>)1/2 |
5.764 |