Vibrational Frequencies calculated at HF/cc-pV(T+d)Z
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 |
2540 |
2312 |
85.33 |
|
|
|
2 |
A |
2530 |
2303 |
5.71 |
|
|
|
3 |
A |
1222 |
1112 |
14.01 |
|
|
|
4 |
A |
952 |
866 |
0.00 |
|
|
|
5 |
A |
697 |
634 |
8.14 |
|
|
|
6 |
A |
475 |
433 |
0.46 |
|
|
|
7 |
A |
234 |
213 |
2.80 |
|
|
|
8 |
B |
2542 |
2314 |
113.40 |
|
|
|
9 |
B |
2525 |
2299 |
32.82 |
|
|
|
10 |
B |
1206 |
1098 |
40.47 |
|
|
|
11 |
B |
900 |
819 |
51.67 |
|
|
|
12 |
B |
668 |
608 |
11.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8245.5 cm
-1
Scaled (by 0.9103) Zero Point Vibrational Energy (zpe) 7505.9 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/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
-0.029 |
|
|
|
2 |
P |
-0.029 |
|
|
|
3 |
H |
0.014 |
|
|
|
4 |
H |
0.014 |
|
|
|
5 |
H |
0.014 |
|
|
|
6 |
H |
0.014 |
|
|
|
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 |
1.159 |
1.159 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.592 |
1.949 |
0.000 |
y |
1.949 |
-30.680 |
0.000 |
z |
0.000 |
0.000 |
-29.898 |
|
Traceless |
| x | y | z |
x |
1.697 |
1.949 |
0.000 |
y |
1.949 |
-1.435 |
0.000 |
z |
0.000 |
0.000 |
-0.262 |
|
Polar |
3z2-r2 | -0.524 |
x2-y2 | 2.088 |
xy | 1.949 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.558 |
0.340 |
0.000 |
y |
0.340 |
9.472 |
0.000 |
z |
0.000 |
0.000 |
6.345 |
<r2> (average value of r
2) Å
2
<r2> |
69.770 |
(<r2>)1/2 |
8.353 |