Vibrational Frequencies calculated at B2PLYP/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 |
Ag |
3139 |
3139 |
0.00 |
|
|
|
2 |
Ag |
3044 |
3044 |
0.00 |
|
|
|
3 |
Ag |
1637 |
1637 |
0.00 |
|
|
|
4 |
Ag |
1485 |
1485 |
0.00 |
|
|
|
5 |
Ag |
1420 |
1420 |
0.00 |
|
|
|
6 |
Ag |
1221 |
1221 |
0.00 |
|
|
|
7 |
Ag |
936 |
936 |
0.00 |
|
|
|
8 |
Ag |
599 |
599 |
0.00 |
|
|
|
9 |
Au |
3130 |
3130 |
30.38 |
|
|
|
10 |
Au |
1490 |
1490 |
15.86 |
|
|
|
11 |
Au |
1147 |
1147 |
2.42 |
|
|
|
12 |
Au |
291 |
291 |
5.78 |
|
|
|
13 |
Au |
156 |
156 |
2.21 |
|
|
|
14 |
Bg |
3130 |
3130 |
0.00 |
|
|
|
15 |
Bg |
1489 |
1489 |
0.00 |
|
|
|
16 |
Bg |
1051 |
1051 |
0.00 |
|
|
|
17 |
Bg |
221 |
221 |
0.00 |
|
|
|
18 |
Bu |
3139 |
3139 |
33.90 |
|
|
|
19 |
Bu |
3043 |
3043 |
49.85 |
|
|
|
20 |
Bu |
1493 |
1493 |
29.92 |
|
|
|
21 |
Bu |
1425 |
1425 |
2.95 |
|
|
|
22 |
Bu |
1147 |
1147 |
2.03 |
|
|
|
23 |
Bu |
1033 |
1033 |
8.38 |
|
|
|
24 |
Bu |
354 |
354 |
13.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18608.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18608.9 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 B2PLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.154 |
|
|
|
2 |
N |
-0.154 |
|
|
|
3 |
C |
-0.178 |
|
|
|
4 |
C |
-0.178 |
|
|
|
5 |
H |
0.098 |
|
|
|
6 |
H |
0.098 |
|
|
|
7 |
H |
0.117 |
|
|
|
8 |
H |
0.117 |
|
|
|
9 |
H |
0.117 |
|
|
|
10 |
H |
0.117 |
|
|
|
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 |
-28.067 |
-1.457 |
0.000 |
y |
-1.457 |
-20.755 |
0.000 |
z |
0.000 |
0.000 |
-24.685 |
|
Traceless |
| x | y | z |
x |
-5.347 |
-1.457 |
0.000 |
y |
-1.457 |
5.621 |
0.000 |
z |
0.000 |
0.000 |
-0.274 |
|
Polar |
3z2-r2 | -0.548 |
x2-y2 | -7.312 |
xy | -1.457 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.084 |
-0.299 |
0.000 |
y |
-0.299 |
8.447 |
0.000 |
z |
0.000 |
0.000 |
4.329 |
<r2> (average value of r
2) Å
2
<r2> |
93.492 |
(<r2>)1/2 |
9.669 |