Vibrational Frequencies calculated at B3LYPultrafine/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' |
3134 |
3002 |
16.50 |
|
|
|
2 |
A' |
3130 |
2998 |
31.19 |
|
|
|
3 |
A' |
3050 |
2922 |
18.42 |
|
|
|
4 |
A' |
2372 |
2273 |
128.80 |
|
|
|
5 |
A' |
1512 |
1448 |
3.17 |
|
|
|
6 |
A' |
1510 |
1446 |
11.48 |
|
|
|
7 |
A' |
1368 |
1311 |
0.58 |
|
|
|
8 |
A' |
1031 |
988 |
37.33 |
|
|
|
9 |
A' |
986 |
944 |
35.74 |
|
|
|
10 |
A' |
728 |
697 |
1.47 |
|
|
|
11 |
A' |
651 |
623 |
1.73 |
|
|
|
12 |
A' |
256 |
245 |
0.14 |
|
|
|
13 |
A' |
191 |
183 |
0.19 |
|
|
|
14 |
A" |
3134 |
3003 |
7.89 |
|
|
|
15 |
A" |
3130 |
2999 |
0.06 |
|
|
|
16 |
A" |
3051 |
2923 |
18.61 |
|
|
|
17 |
A" |
1503 |
1440 |
9.44 |
|
|
|
18 |
A" |
1497 |
1434 |
1.81 |
|
|
|
19 |
A" |
1351 |
1294 |
0.76 |
|
|
|
20 |
A" |
1042 |
998 |
30.67 |
|
|
|
21 |
A" |
845 |
810 |
0.87 |
|
|
|
22 |
A" |
734 |
703 |
0.35 |
|
|
|
23 |
A" |
699 |
670 |
13.32 |
|
|
|
24 |
A" |
185 |
178 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18544.3 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 17765.5 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.239 |
|
|
|
2 |
H |
-0.012 |
|
|
|
3 |
C |
-0.618 |
|
|
|
4 |
C |
-0.618 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
H |
0.171 |
|
|
|
8 |
H |
0.171 |
|
|
|
9 |
H |
0.165 |
|
|
|
10 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.475 |
1.309 |
0.000 |
1.392 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.179 |
-1.476 |
0.000 |
y |
-1.476 |
-30.054 |
0.000 |
z |
0.000 |
0.000 |
-26.479 |
|
Traceless |
| x | y | z |
x |
0.087 |
-1.476 |
0.000 |
y |
-1.476 |
-2.725 |
0.000 |
z |
0.000 |
0.000 |
2.638 |
|
Polar |
3z2-r2 | 5.276 |
x2-y2 | 1.875 |
xy | -1.476 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.771 |
-0.348 |
0.000 |
y |
-0.348 |
6.172 |
0.000 |
z |
0.000 |
0.000 |
7.310 |
<r2> (average value of r
2) Å
2
<r2> |
83.226 |
(<r2>)1/2 |
9.123 |