Vibrational Frequencies calculated at HF/LANL2DZ
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 |
2561 |
2305 |
54.82 |
|
|
|
2 |
A1 |
2528 |
2275 |
43.63 |
|
|
|
3 |
A1 |
1179 |
1061 |
125.80 |
|
|
|
4 |
A1 |
1063 |
957 |
176.19 |
|
|
|
5 |
A1 |
286 |
257 |
46.66 |
|
|
|
6 |
A2 |
156 |
140 |
0.00 |
|
|
|
7 |
E |
2659 |
2393 |
236.73 |
|
|
|
7 |
E |
2659 |
2393 |
236.73 |
|
|
|
8 |
E |
2552 |
2296 |
20.27 |
|
|
|
8 |
E |
2552 |
2296 |
20.27 |
|
|
|
9 |
E |
1238 |
1114 |
16.75 |
|
|
|
9 |
E |
1238 |
1114 |
16.75 |
|
|
|
10 |
E |
1207 |
1086 |
4.54 |
|
|
|
10 |
E |
1207 |
1086 |
4.54 |
|
|
|
11 |
E |
889 |
800 |
0.02 |
|
|
|
11 |
E |
889 |
800 |
0.02 |
|
|
|
12 |
E |
368 |
331 |
0.00 |
|
|
|
12 |
E |
368 |
331 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12799.0 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 11517.8 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.348 |
|
|
|
2 |
P |
0.274 |
|
|
|
3 |
H |
0.028 |
|
|
|
4 |
H |
0.028 |
|
|
|
5 |
H |
0.028 |
|
|
|
6 |
H |
-0.003 |
|
|
|
7 |
H |
-0.003 |
|
|
|
8 |
H |
-0.003 |
|
|
|
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 |
4.469 |
4.469 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.162 |
0.000 |
0.000 |
y |
0.000 |
-23.162 |
0.000 |
z |
0.000 |
0.000 |
-27.354 |
|
Traceless |
| x | y | z |
x |
2.096 |
0.000 |
0.000 |
y |
0.000 |
2.096 |
0.000 |
z |
0.000 |
0.000 |
-4.193 |
|
Polar |
3z2-r2 | -8.385 |
x2-y2 | 0.000 |
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 |
4.669 |
0.000 |
0.000 |
y |
0.000 |
4.669 |
0.000 |
z |
0.000 |
0.000 |
6.160 |
<r2> (average value of r
2) Å
2
<r2> |
52.436 |
(<r2>)1/2 |
7.241 |