Vibrational Frequencies calculated at mPW1PW91/cc-pVTZ
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' |
3878 |
3720 |
40.67 |
53.12 |
0.27 |
0.42 |
2 |
A' |
3480 |
3338 |
1.72 |
104.62 |
0.10 |
0.18 |
3 |
A' |
1679 |
1611 |
14.67 |
6.43 |
0.54 |
0.70 |
4 |
A' |
1418 |
1360 |
27.50 |
2.17 |
0.69 |
0.81 |
5 |
A' |
1160 |
1112 |
134.60 |
1.77 |
0.67 |
0.80 |
6 |
A' |
976 |
937 |
13.52 |
11.75 |
0.18 |
0.30 |
7 |
A" |
3561 |
3416 |
0.41 |
51.92 |
0.75 |
0.86 |
8 |
A" |
1348 |
1293 |
0.02 |
5.05 |
0.75 |
0.86 |
9 |
A" |
420 |
403 |
170.44 |
2.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8960.2 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 8594.6 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.173 |
|
|
|
2 |
O |
-0.328 |
|
|
|
3 |
H |
0.228 |
|
|
|
4 |
H |
0.137 |
|
|
|
5 |
H |
0.137 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.095 |
0.557 |
0.000 |
0.565 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.019 |
3.711 |
0.000 |
y |
3.711 |
-12.458 |
0.000 |
z |
0.000 |
0.000 |
-11.419 |
|
Traceless |
| x | y | z |
x |
0.920 |
3.711 |
0.000 |
y |
3.711 |
-1.239 |
0.000 |
z |
0.000 |
0.000 |
0.319 |
|
Polar |
3z2-r2 | 0.638 |
x2-y2 | 1.439 |
xy | 3.711 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.090 |
0.358 |
0.000 |
y |
0.358 |
2.620 |
0.000 |
z |
0.000 |
0.000 |
1.945 |
<r2> (average value of r
2) Å
2
<r2> |
20.404 |
(<r2>)1/2 |
4.517 |