Vibrational Frequencies calculated at HF/6-31G*
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' |
3302 |
2967 |
17.61 |
|
|
|
2 |
A' |
3216 |
2890 |
24.22 |
|
|
|
3 |
A' |
2589 |
2326 |
115.85 |
|
|
|
4 |
A' |
1619 |
1455 |
5.15 |
|
|
|
5 |
A' |
1489 |
1338 |
0.18 |
|
|
|
6 |
A' |
1247 |
1121 |
28.11 |
|
|
|
7 |
A' |
1104 |
992 |
61.42 |
|
|
|
8 |
A' |
803 |
722 |
2.13 |
|
|
|
9 |
A' |
738 |
663 |
7.43 |
|
|
|
10 |
A" |
3288 |
2955 |
16.49 |
|
|
|
11 |
A" |
2582 |
2320 |
163.93 |
|
|
|
12 |
A" |
1624 |
1459 |
6.90 |
|
|
|
13 |
A" |
1137 |
1022 |
23.71 |
|
|
|
14 |
A" |
758 |
681 |
3.11 |
|
|
|
15 |
A" |
245 |
220 |
2.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12870.5 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 11564.1 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.708 |
|
|
|
2 |
P |
0.207 |
|
|
|
3 |
H |
0.190 |
|
|
|
4 |
H |
0.188 |
|
|
|
5 |
H |
0.188 |
|
|
|
6 |
H |
-0.032 |
|
|
|
7 |
H |
-0.032 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.727 |
1.045 |
0.000 |
1.273 |
CHELPG |
-0.553 |
0.876 |
0.000 |
1.036 |
AIM |
-2.287 |
1.977 |
0.000 |
3.023 |
ESP |
-0.631 |
1.013 |
0.000 |
1.194 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.154 |
1.651 |
0.007 |
y |
1.651 |
-22.694 |
-0.004 |
z |
0.007 |
-0.004 |
-21.161 |
|
Traceless |
| x | y | z |
x |
-1.226 |
1.651 |
0.007 |
y |
1.651 |
-0.537 |
-0.004 |
z |
0.007 |
-0.004 |
1.763 |
|
Polar |
3z2-r2 | 3.526 |
x2-y2 | -0.460 |
xy | 1.651 |
xz | 0.007 |
yz | -0.004 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.047 |
0.412 |
0.002 |
y |
0.412 |
5.120 |
-0.001 |
z |
0.002 |
-0.001 |
4.631 |
<r2> (average value of r
2) Å
2
<r2> |
44.956 |
(<r2>)1/2 |
6.705 |