Vibrational Frequencies calculated at HF/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 |
2616 |
2362 |
53.87 |
|
|
|
2 |
A |
2602 |
2349 |
44.99 |
|
|
|
3 |
A |
1277 |
1153 |
17.45 |
|
|
|
4 |
A |
1007 |
909 |
0.03 |
|
|
|
5 |
A |
745 |
672 |
11.23 |
|
|
|
6 |
A |
480 |
433 |
0.32 |
|
|
|
7 |
A |
232 |
210 |
2.95 |
|
|
|
8 |
B |
2615 |
2360 |
120.76 |
|
|
|
9 |
B |
2597 |
2344 |
47.72 |
|
|
|
10 |
B |
1262 |
1139 |
44.47 |
|
|
|
11 |
B |
953 |
860 |
57.75 |
|
|
|
12 |
B |
721 |
651 |
18.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8553.4 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 7720.3 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
-0.051 |
-0.192 |
|
|
2 |
P |
-0.051 |
-0.192 |
|
|
3 |
H |
0.025 |
0.079 |
|
|
4 |
H |
0.026 |
0.112 |
|
|
5 |
H |
0.025 |
0.079 |
|
|
6 |
H |
0.026 |
0.112 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.355 |
1.355 |
CHELPG |
0.000 |
0.000 |
1.108 |
1.108 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.022 |
2.174 |
0.000 |
y |
2.174 |
-31.301 |
0.000 |
z |
0.000 |
0.000 |
-30.306 |
|
Traceless |
| x | y | z |
x |
1.781 |
2.174 |
0.000 |
y |
2.174 |
-1.637 |
0.000 |
z |
0.000 |
0.000 |
-0.144 |
|
Polar |
3z2-r2 | -0.288 |
x2-y2 | 2.279 |
xy | 2.174 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.318 |
0.469 |
0.000 |
y |
0.469 |
7.952 |
0.000 |
z |
0.000 |
0.000 |
4.902 |
<r2> (average value of r
2) Å
2
<r2> |
69.631 |
(<r2>)1/2 |
8.345 |