Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G*
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' |
3508 |
3508 |
159.18 |
469.80 |
0.32 |
0.48 |
2 |
A' |
2262 |
2262 |
1.65 |
134.92 |
0.12 |
0.21 |
3 |
A' |
2201 |
2201 |
423.64 |
9.50 |
0.30 |
0.46 |
4 |
A' |
1326 |
1326 |
0.62 |
46.30 |
0.27 |
0.42 |
5 |
A' |
783 |
783 |
295.24 |
21.19 |
0.62 |
0.77 |
6 |
A' |
737 |
737 |
361.10 |
4.04 |
0.36 |
0.53 |
7 |
A' |
660 |
660 |
3.09 |
11.36 |
0.12 |
0.21 |
8 |
A' |
625 |
625 |
0.14 |
0.70 |
0.11 |
0.19 |
9 |
A' |
505 |
505 |
46.15 |
1.11 |
0.74 |
0.85 |
10 |
A' |
187 |
187 |
3.07 |
0.64 |
0.74 |
0.85 |
11 |
A' |
153 |
153 |
5.93 |
8.43 |
0.73 |
0.84 |
12 |
A" |
2257 |
2257 |
9.32 |
127.49 |
0.75 |
0.86 |
13 |
A" |
1203 |
1203 |
0.16 |
5.04 |
0.75 |
0.86 |
14 |
A" |
774 |
774 |
108.26 |
1.03 |
0.75 |
0.86 |
15 |
A" |
669 |
669 |
9.19 |
0.94 |
0.75 |
0.86 |
16 |
A" |
496 |
496 |
11.32 |
5.97 |
0.75 |
0.86 |
17 |
A" |
455 |
455 |
1.31 |
0.09 |
0.75 |
0.86 |
18 |
A" |
150 |
150 |
0.40 |
10.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9475.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9475.8 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.013 |
|
|
|
2 |
C |
0.580 |
|
|
|
3 |
N |
-0.711 |
|
|
|
4 |
C |
0.336 |
|
|
|
5 |
C |
0.336 |
|
|
|
6 |
N |
-0.444 |
|
|
|
7 |
N |
-0.444 |
|
|
|
8 |
H |
0.361 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.492 |
5.796 |
0.000 |
5.985 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.169 |
-4.956 |
-0.000 |
y |
-4.956 |
-32.562 |
0.046 |
z |
-0.000 |
0.046 |
-51.971 |
|
Traceless |
| x | y | z |
x |
4.098 |
-4.956 |
-0.000 |
y |
-4.956 |
12.508 |
0.046 |
z |
-0.000 |
0.046 |
-16.605 |
|
Polar |
3z2-r2 | -33.210 |
x2-y2 | -5.607 |
xy | -4.956 |
xz | -0.000 |
yz | 0.046 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.670 |
-0.049 |
-0.000 |
y |
-0.049 |
11.083 |
-0.004 |
z |
-0.000 |
-0.004 |
7.726 |
<r2> (average value of r
2) Å
2
<r2> |
211.476 |
(<r2>)1/2 |
14.542 |