Vibrational Frequencies calculated at B3LYP/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' |
3163 |
3043 |
16.64 |
|
|
|
2 |
A' |
3157 |
3037 |
30.51 |
|
|
|
3 |
A' |
3061 |
2944 |
21.65 |
|
|
|
4 |
A' |
2218 |
2134 |
158.09 |
|
|
|
5 |
A' |
1526 |
1468 |
6.06 |
|
|
|
6 |
A' |
1524 |
1466 |
17.33 |
|
|
|
7 |
A' |
1381 |
1328 |
1.16 |
|
|
|
8 |
A' |
1035 |
996 |
32.72 |
|
|
|
9 |
A' |
1004 |
965 |
45.22 |
|
|
|
10 |
A' |
721 |
693 |
3.27 |
|
|
|
11 |
A' |
618 |
594 |
0.90 |
|
|
|
12 |
A' |
242 |
233 |
0.10 |
|
|
|
13 |
A' |
174 |
167 |
0.19 |
|
|
|
14 |
A" |
3162 |
3042 |
6.54 |
|
|
|
15 |
A" |
3157 |
3037 |
2.50 |
|
|
|
16 |
A" |
3062 |
2946 |
22.88 |
|
|
|
17 |
A" |
1516 |
1459 |
14.74 |
|
|
|
18 |
A" |
1514 |
1456 |
0.34 |
|
|
|
19 |
A" |
1364 |
1312 |
1.79 |
|
|
|
20 |
A" |
1032 |
993 |
25.34 |
|
|
|
21 |
A" |
876 |
842 |
0.79 |
|
|
|
22 |
A" |
745 |
717 |
0.13 |
|
|
|
23 |
A" |
671 |
645 |
7.88 |
|
|
|
24 |
A" |
165 |
158 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18542.5 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 17837.9 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 B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.364 |
|
|
|
2 |
H |
-0.032 |
|
|
|
3 |
C |
-0.657 |
|
|
|
4 |
C |
-0.657 |
|
|
|
5 |
H |
0.165 |
|
|
|
6 |
H |
0.165 |
|
|
|
7 |
H |
0.166 |
|
|
|
8 |
H |
0.166 |
|
|
|
9 |
H |
0.160 |
|
|
|
10 |
H |
0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.579 |
1.413 |
0.000 |
1.527 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.548 |
-1.606 |
0.000 |
y |
-1.606 |
-30.556 |
0.000 |
z |
0.000 |
0.000 |
-26.791 |
|
Traceless |
| x | y | z |
x |
0.125 |
-1.606 |
0.000 |
y |
-1.606 |
-2.886 |
0.000 |
z |
0.000 |
0.000 |
2.761 |
|
Polar |
3z2-r2 | 5.521 |
x2-y2 | 2.008 |
xy | -1.606 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.830 |
-0.436 |
0.000 |
y |
-0.436 |
6.180 |
0.000 |
z |
0.000 |
0.000 |
7.444 |
<r2> (average value of r
2) Å
2
<r2> |
85.731 |
(<r2>)1/2 |
9.259 |