Vibrational Frequencies calculated at wB97X-D/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' |
3187 |
3022 |
9.89 |
|
|
|
2 |
A' |
3090 |
2930 |
14.91 |
|
|
|
3 |
A' |
2426 |
2301 |
91.63 |
|
|
|
4 |
A' |
1514 |
1436 |
7.10 |
|
|
|
5 |
A' |
1377 |
1306 |
0.96 |
|
|
|
6 |
A' |
1164 |
1104 |
17.30 |
|
|
|
7 |
A' |
1023 |
970 |
51.28 |
|
|
|
8 |
A' |
758 |
719 |
0.93 |
|
|
|
9 |
A' |
695 |
659 |
6.68 |
|
|
|
10 |
A" |
3174 |
3010 |
8.80 |
|
|
|
11 |
A" |
2432 |
2307 |
125.80 |
|
|
|
12 |
A" |
1511 |
1433 |
9.09 |
|
|
|
13 |
A" |
1060 |
1005 |
22.98 |
|
|
|
14 |
A" |
711 |
674 |
0.93 |
|
|
|
15 |
A" |
228 |
217 |
3.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12174.0 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 11547.0 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 wB97X-D/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.685 |
|
|
|
2 |
P |
0.068 |
|
|
|
3 |
H |
0.196 |
|
|
|
4 |
H |
0.196 |
|
|
|
5 |
H |
0.196 |
|
|
|
6 |
H |
0.015 |
|
|
|
7 |
H |
0.015 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.792 |
1.128 |
0.000 |
1.379 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.502 |
1.656 |
0.000 |
y |
1.656 |
-22.192 |
0.000 |
z |
0.000 |
0.000 |
-20.742 |
|
Traceless |
| x | y | z |
x |
-1.035 |
1.656 |
0.000 |
y |
1.656 |
-0.571 |
0.000 |
z |
0.000 |
0.000 |
1.606 |
|
Polar |
3z2-r2 | 3.211 |
x2-y2 | -0.309 |
xy | 1.656 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.227 |
0.362 |
0.000 |
y |
0.362 |
5.262 |
0.000 |
z |
0.000 |
0.000 |
4.670 |
<r2> (average value of r
2) Å
2
<r2> |
44.813 |
(<r2>)1/2 |
6.694 |