Vibrational Frequencies calculated at BLYP/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 |
Ag |
3134 |
3109 |
0.00 |
|
|
|
2 |
Ag |
1365 |
1354 |
0.00 |
|
|
|
3 |
Ag |
985 |
977 |
0.00 |
|
|
|
4 |
Ag |
729 |
723 |
0.00 |
|
|
|
5 |
Au |
293 |
290 |
0.00 |
|
|
|
6 |
B1u |
3133 |
3108 |
17.46 |
|
|
|
7 |
B1u |
1170 |
1160 |
54.09 |
|
|
|
8 |
B1u |
1056 |
1047 |
0.25 |
|
|
|
9 |
B2g |
957 |
949 |
0.00 |
|
|
|
10 |
B2g |
790 |
784 |
0.00 |
|
|
|
11 |
B2u |
1428 |
1416 |
3.43 |
|
|
|
12 |
B2u |
1102 |
1093 |
7.02 |
|
|
|
13 |
B2u |
911 |
903 |
24.45 |
|
|
|
14 |
B3g |
1476 |
1464 |
0.00 |
|
|
|
15 |
B3g |
1287 |
1276 |
0.00 |
|
|
|
16 |
B3g |
626 |
621 |
0.00 |
|
|
|
17 |
B3u |
886 |
879 |
0.49 |
|
|
|
18 |
B3u |
160 |
159 |
51.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10742.7 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 10655.7 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.195 |
|
|
|
2 |
C |
0.195 |
|
|
|
3 |
N |
-0.184 |
|
|
|
4 |
N |
-0.184 |
|
|
|
5 |
N |
-0.184 |
|
|
|
6 |
N |
-0.184 |
|
|
|
7 |
H |
0.172 |
|
|
|
8 |
H |
0.172 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.329 |
0.000 |
0.000 |
y |
0.000 |
-43.164 |
0.000 |
z |
0.000 |
0.000 |
-28.166 |
|
Traceless |
| x | y | z |
x |
3.336 |
0.000 |
0.000 |
y |
0.000 |
-12.916 |
0.000 |
z |
0.000 |
0.000 |
9.580 |
|
Polar |
3z2-r2 | 19.160 |
x2-y2 | 10.834 |
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 |
3.012 |
0.000 |
0.000 |
y |
0.000 |
6.752 |
0.000 |
z |
0.000 |
0.000 |
8.256 |
<r2> (average value of r
2) Å
2
<r2> |
106.223 |
(<r2>)1/2 |
10.306 |