Vibrational Frequencies calculated at HF/CEP-121G*
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 |
3287 |
2969 |
26.26 |
|
|
|
2 |
A |
3193 |
2885 |
34.02 |
|
|
|
3 |
A |
2499 |
2258 |
102.09 |
|
|
|
4 |
A |
1609 |
1453 |
5.26 |
|
|
|
5 |
A |
1465 |
1324 |
0.29 |
|
|
|
6 |
A |
1207 |
1090 |
24.39 |
|
|
|
7 |
A |
1080 |
975 |
53.48 |
|
|
|
8 |
A |
783 |
708 |
2.03 |
|
|
|
9 |
A |
726 |
656 |
7.49 |
|
|
|
10 |
A |
3274 |
2957 |
26.18 |
|
|
|
11 |
A |
2508 |
2266 |
134.49 |
|
|
|
12 |
A |
1613 |
1457 |
6.70 |
|
|
|
13 |
A |
1116 |
1008 |
19.97 |
|
|
|
14 |
A |
739 |
668 |
3.45 |
|
|
|
15 |
A |
239 |
216 |
2.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12668.5 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 11444.7 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.554 |
|
|
|
2 |
P |
0.012 |
|
|
|
3 |
H |
0.178 |
|
|
|
4 |
H |
0.173 |
|
|
|
5 |
H |
0.173 |
|
|
|
6 |
H |
0.008 |
|
|
|
7 |
H |
0.008 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.702 |
1.079 |
0.000 |
1.287 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.224 |
1.907 |
0.000 |
y |
1.907 |
-22.649 |
0.000 |
z |
0.000 |
0.000 |
-20.211 |
|
Traceless |
| x | y | z |
x |
-0.794 |
1.907 |
0.000 |
y |
1.907 |
-1.431 |
0.000 |
z |
0.000 |
0.000 |
2.225 |
|
Polar |
3z2-r2 | 4.450 |
x2-y2 | 0.425 |
xy | 1.907 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.690 |
0.362 |
0.000 |
y |
0.362 |
5.819 |
0.000 |
z |
0.000 |
0.000 |
5.142 |
<r2> (average value of r
2) Å
2
<r2> |
36.048 |
(<r2>)1/2 |
6.004 |