Vibrational Frequencies calculated at B3PW91/6-31+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' |
3852 |
3699 |
48.68 |
|
|
|
2 |
A' |
3471 |
3333 |
1.83 |
|
|
|
3 |
A' |
1681 |
1614 |
22.71 |
|
|
|
4 |
A' |
1399 |
1343 |
28.43 |
|
|
|
5 |
A' |
1145 |
1099 |
141.68 |
|
|
|
6 |
A' |
961 |
923 |
16.46 |
|
|
|
7 |
A" |
3565 |
3423 |
2.14 |
|
|
|
8 |
A" |
1339 |
1286 |
0.01 |
|
|
|
9 |
A" |
451 |
433 |
208.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8931.9 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 8575.5 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.628 |
|
|
|
2 |
O |
-0.359 |
|
|
|
3 |
H |
0.363 |
|
|
|
4 |
H |
0.311 |
|
|
|
5 |
H |
0.311 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.146 |
0.630 |
0.000 |
0.647 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.402 |
4.170 |
0.000 |
y |
4.170 |
-12.954 |
0.000 |
z |
0.000 |
0.000 |
-11.744 |
|
Traceless |
| x | y | z |
x |
0.947 |
4.170 |
0.000 |
y |
4.170 |
-1.381 |
0.000 |
z |
0.000 |
0.000 |
0.434 |
|
Polar |
3z2-r2 | 0.869 |
x2-y2 | 1.552 |
xy | 4.170 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.109 |
0.237 |
0.000 |
y |
0.237 |
2.642 |
0.000 |
z |
0.000 |
0.000 |
2.050 |
<r2> (average value of r
2) Å
2
<r2> |
20.780 |
(<r2>)1/2 |
4.559 |