Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
3181 |
3046 |
0.00 |
|
|
|
2 |
A1' |
1160 |
1111 |
0.00 |
|
|
|
3 |
A1' |
1018 |
975 |
0.00 |
|
|
|
4 |
A2' |
1398 |
1339 |
0.00 |
|
|
|
5 |
A2' |
1218 |
1167 |
0.00 |
|
|
|
6 |
A2" |
957 |
916 |
0.57 |
|
|
|
7 |
A2" |
762 |
729 |
28.38 |
|
|
|
8 |
E' |
3175 |
3041 |
28.68 |
|
|
|
8 |
E' |
3175 |
3041 |
28.65 |
|
|
|
9 |
E' |
1629 |
1560 |
143.58 |
|
|
|
9 |
E' |
1629 |
1560 |
143.49 |
|
|
|
10 |
E' |
1451 |
1390 |
58.26 |
|
|
|
10 |
E' |
1451 |
1390 |
58.36 |
|
|
|
11 |
E' |
1212 |
1161 |
0.36 |
|
|
|
11 |
E' |
1212 |
1161 |
0.36 |
|
|
|
12 |
E' |
682 |
653 |
18.53 |
|
|
|
12 |
E' |
682 |
653 |
18.56 |
|
|
|
13 |
E" |
1052 |
1008 |
0.00 |
|
|
|
13 |
E" |
1052 |
1008 |
0.00 |
|
|
|
14 |
E" |
341 |
327 |
0.00 |
|
|
|
14 |
E" |
341 |
327 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14388.0 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13779.4 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.117 |
|
|
|
2 |
C |
0.117 |
|
|
|
3 |
C |
0.117 |
|
|
|
4 |
N |
-0.264 |
|
|
|
5 |
N |
-0.264 |
|
|
|
6 |
N |
-0.264 |
|
|
|
7 |
H |
0.147 |
|
|
|
8 |
H |
0.147 |
|
|
|
9 |
H |
0.147 |
|
|
|
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 |
-33.947 |
0.000 |
0.000 |
y |
0.000 |
-33.947 |
0.000 |
z |
0.000 |
0.000 |
-33.160 |
|
Traceless |
| x | y | z |
x |
-0.393 |
0.000 |
0.000 |
y |
0.000 |
-0.393 |
0.000 |
z |
0.000 |
0.000 |
0.787 |
|
Polar |
3z2-r2 | 1.573 |
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 |
7.911 |
0.000 |
0.000 |
y |
0.000 |
7.912 |
0.000 |
z |
0.000 |
0.000 |
3.533 |
<r2> (average value of r
2) Å
2
<r2> |
106.929 |
(<r2>)1/2 |
10.341 |