Vibrational Frequencies calculated at B3PW91/3-21G
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' |
3530 |
3393 |
29.42 |
|
|
|
2 |
A' |
3251 |
3125 |
6.23 |
|
|
|
3 |
A' |
3139 |
3018 |
1.02 |
|
|
|
4 |
A' |
1663 |
1599 |
2.10 |
|
|
|
5 |
A' |
1472 |
1415 |
8.37 |
|
|
|
6 |
A' |
1337 |
1285 |
91.52 |
|
|
|
7 |
A' |
1180 |
1135 |
6.15 |
|
|
|
8 |
A' |
896 |
861 |
76.94 |
|
|
|
9 |
A' |
504 |
485 |
9.22 |
|
|
|
10 |
A" |
998 |
960 |
62.01 |
|
|
|
11 |
A" |
798 |
767 |
3.39 |
|
|
|
12 |
A" |
391 |
376 |
162.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9579.7 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9208.0 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.179 |
|
|
|
2 |
N |
-0.218 |
|
|
|
3 |
O |
-0.449 |
|
|
|
4 |
H |
0.229 |
|
|
|
5 |
H |
0.237 |
|
|
|
6 |
H |
0.381 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.213 |
0.058 |
0.000 |
0.221 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.992 |
-1.257 |
0.000 |
y |
-1.257 |
-19.112 |
0.000 |
z |
0.000 |
0.000 |
-18.618 |
|
Traceless |
| x | y | z |
x |
7.873 |
-1.257 |
0.000 |
y |
-1.257 |
-4.307 |
0.000 |
z |
0.000 |
0.000 |
-3.566 |
|
Polar |
3z2-r2 | -7.132 |
x2-y2 | 8.120 |
xy | -1.257 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.161 |
-0.044 |
0.000 |
y |
-0.044 |
2.537 |
0.000 |
z |
0.000 |
0.000 |
0.964 |
<r2> (average value of r
2) Å
2
<r2> |
41.650 |
(<r2>)1/2 |
6.454 |