Vibrational Frequencies calculated at B3LYPultrafine/TZVP
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 |
3099 |
2986 |
44.28 |
|
|
|
2 |
A1 |
3021 |
2911 |
33.21 |
|
|
|
3 |
A1 |
1486 |
1432 |
11.65 |
|
|
|
4 |
A1 |
1345 |
1296 |
3.87 |
|
|
|
5 |
A1 |
978 |
942 |
29.72 |
|
|
|
6 |
A1 |
633 |
610 |
0.33 |
|
|
|
7 |
A1 |
289 |
279 |
0.50 |
|
|
|
8 |
A2 |
3111 |
2997 |
0.00 |
|
|
|
9 |
A2 |
1463 |
1409 |
0.00 |
|
|
|
10 |
A2 |
798 |
768 |
0.00 |
|
|
|
11 |
A2 |
174 |
168 |
0.00 |
|
|
|
12 |
E |
3112 |
2998 |
16.97 |
|
|
|
12 |
E |
3112 |
2998 |
16.97 |
|
|
|
13 |
E |
3099 |
2985 |
3.65 |
|
|
|
13 |
E |
3099 |
2985 |
3.65 |
|
|
|
14 |
E |
3022 |
2912 |
19.82 |
|
|
|
14 |
E |
3022 |
2912 |
19.82 |
|
|
|
15 |
E |
1478 |
1423 |
11.30 |
|
|
|
15 |
E |
1478 |
1423 |
11.30 |
|
|
|
16 |
E |
1468 |
1414 |
5.96 |
|
|
|
16 |
E |
1468 |
1414 |
5.96 |
|
|
|
17 |
E |
1321 |
1272 |
4.55 |
|
|
|
17 |
E |
1321 |
1272 |
4.55 |
|
|
|
18 |
E |
961 |
926 |
20.14 |
|
|
|
18 |
E |
961 |
926 |
20.14 |
|
|
|
19 |
E |
844 |
813 |
0.13 |
|
|
|
19 |
E |
844 |
813 |
0.13 |
|
|
|
20 |
E |
689 |
664 |
13.58 |
|
|
|
20 |
E |
689 |
664 |
13.58 |
|
|
|
21 |
E |
246 |
237 |
0.19 |
|
|
|
21 |
E |
246 |
237 |
0.19 |
|
|
|
22 |
E |
201 |
193 |
0.03 |
|
|
|
22 |
E |
201 |
193 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24637.7 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 23735.9 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.308 |
|
|
|
2 |
C |
-0.484 |
|
|
|
3 |
C |
-0.484 |
|
|
|
4 |
C |
-0.484 |
|
|
|
5 |
H |
0.117 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
H |
0.132 |
|
|
|
8 |
H |
0.117 |
|
|
|
9 |
H |
0.132 |
|
|
|
10 |
H |
0.132 |
|
|
|
11 |
H |
0.117 |
|
|
|
12 |
H |
0.132 |
|
|
|
13 |
H |
0.132 |
|
|
|
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 |
-1.186 |
1.186 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.145 |
0.000 |
0.000 |
y |
0.000 |
-34.145 |
0.000 |
z |
0.000 |
0.000 |
-38.456 |
|
Traceless |
| x | y | z |
x |
2.156 |
0.000 |
0.000 |
y |
0.000 |
2.156 |
0.000 |
z |
0.000 |
0.000 |
-4.311 |
|
Polar |
3z2-r2 | -8.622 |
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 |
9.795 |
0.000 |
0.000 |
y |
0.000 |
9.795 |
0.000 |
z |
0.000 |
0.000 |
8.286 |
<r2> (average value of r
2) Å
2
<r2> |
124.704 |
(<r2>)1/2 |
11.167 |