Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**
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' |
3551 |
3551 |
122.98 |
423.67 |
0.31 |
0.48 |
2 |
A' |
2281 |
2281 |
6.14 |
198.77 |
0.11 |
0.20 |
3 |
A' |
2148 |
2148 |
504.34 |
8.02 |
0.25 |
0.40 |
4 |
A' |
1331 |
1331 |
3.24 |
46.82 |
0.22 |
0.36 |
5 |
A' |
845 |
845 |
476.57 |
9.58 |
0.72 |
0.84 |
6 |
A' |
654 |
654 |
2.19 |
14.23 |
0.10 |
0.18 |
7 |
A' |
609 |
609 |
13.42 |
6.42 |
0.67 |
0.80 |
8 |
A' |
588 |
588 |
0.60 |
0.14 |
0.45 |
0.62 |
9 |
A' |
444 |
444 |
32.86 |
1.52 |
0.37 |
0.54 |
10 |
A' |
173 |
173 |
5.99 |
0.33 |
0.72 |
0.84 |
11 |
A' |
136 |
136 |
8.16 |
8.65 |
0.73 |
0.84 |
12 |
A" |
2277 |
2277 |
12.10 |
162.01 |
0.75 |
0.86 |
13 |
A" |
1224 |
1224 |
1.23 |
7.77 |
0.75 |
0.86 |
14 |
A" |
740 |
740 |
88.72 |
1.12 |
0.75 |
0.86 |
15 |
A" |
632 |
632 |
3.24 |
0.82 |
0.75 |
0.86 |
16 |
A" |
418 |
418 |
7.67 |
5.55 |
0.75 |
0.86 |
17 |
A" |
391 |
391 |
0.37 |
0.25 |
0.75 |
0.86 |
18 |
A" |
134 |
134 |
0.00 |
10.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9287.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9287.1 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 B2PLYP=FULLultrafine/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.006 |
|
|
|
2 |
C |
0.311 |
|
|
|
3 |
N |
-0.342 |
|
|
|
4 |
C |
0.092 |
|
|
|
5 |
C |
0.092 |
|
|
|
6 |
N |
-0.207 |
|
|
|
7 |
N |
-0.207 |
|
|
|
8 |
H |
0.255 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.379 |
5.314 |
0.000 |
5.490 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.105 |
-4.656 |
0.000 |
y |
-4.656 |
-34.633 |
0.047 |
z |
0.000 |
0.047 |
-52.498 |
|
Traceless |
| x | y | z |
x |
5.461 |
-4.656 |
0.000 |
y |
-4.656 |
10.668 |
0.047 |
z |
0.000 |
0.047 |
-16.130 |
|
Polar |
3z2-r2 | -32.259 |
x2-y2 | -3.472 |
xy | -4.656 |
xz | 0.000 |
yz | 0.047 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.953 |
0.001 |
-0.000 |
y |
0.001 |
12.004 |
-0.004 |
z |
-0.000 |
-0.004 |
9.033 |
<r2> (average value of r
2) Å
2
<r2> |
210.633 |
(<r2>)1/2 |
14.513 |