Vibrational Frequencies calculated at HF/aug-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 |
A1 |
2574 |
2344 |
20.17 |
163.52 |
0.10 |
0.19 |
2 |
A1 |
1839 |
1674 |
5.75 |
390.38 |
0.28 |
0.43 |
3 |
A1 |
1073 |
977 |
0.04 |
59.52 |
0.31 |
0.47 |
4 |
A1 |
990 |
901 |
22.82 |
47.87 |
0.22 |
0.36 |
5 |
A2 |
1281 |
1166 |
0.00 |
22.78 |
0.75 |
0.86 |
6 |
B1 |
2587 |
2355 |
48.39 |
69.09 |
0.75 |
0.86 |
7 |
B1 |
885 |
806 |
16.28 |
0.32 |
0.75 |
0.86 |
8 |
B2 |
1444 |
1314 |
465.46 |
2.24 |
0.75 |
0.86 |
9 |
B2 |
1164 |
1060 |
391.32 |
11.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6918.3 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 6298.4 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
-0.164 |
|
|
|
2 |
H |
-0.030 |
|
|
|
3 |
H |
-0.030 |
|
|
|
4 |
H |
0.112 |
|
|
|
5 |
H |
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 |
-0.444 |
0.444 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.480 |
0.000 |
0.000 |
y |
0.000 |
-19.020 |
0.000 |
z |
0.000 |
0.000 |
-17.007 |
|
Traceless |
| x | y | z |
x |
2.534 |
0.000 |
0.000 |
y |
0.000 |
-2.777 |
0.000 |
z |
0.000 |
0.000 |
0.243 |
|
Polar |
3z2-r2 | 0.486 |
x2-y2 | 3.540 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.372 |
0.000 |
0.000 |
y |
0.000 |
7.097 |
0.000 |
z |
0.000 |
0.000 |
4.410 |
<r2> (average value of r
2) Å
2
<r2> |
19.097 |
(<r2>)1/2 |
4.370 |