Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
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 |
3153 |
3019 |
0.00 |
|
|
|
2 |
Ag |
3047 |
2918 |
0.00 |
|
|
|
3 |
Ag |
1645 |
1575 |
0.00 |
|
|
|
4 |
Ag |
1457 |
1396 |
0.00 |
|
|
|
5 |
Ag |
1397 |
1338 |
0.00 |
|
|
|
6 |
Ag |
1215 |
1163 |
0.00 |
|
|
|
7 |
Ag |
932 |
893 |
0.00 |
|
|
|
8 |
Ag |
599 |
573 |
0.00 |
|
|
|
9 |
Au |
3142 |
3009 |
26.16 |
|
|
|
10 |
Au |
1464 |
1402 |
12.96 |
|
|
|
11 |
Au |
1131 |
1084 |
1.63 |
|
|
|
12 |
Au |
290 |
277 |
5.34 |
|
|
|
13 |
Au |
161 |
155 |
2.49 |
|
|
|
14 |
Bg |
3142 |
3009 |
0.00 |
|
|
|
15 |
Bg |
1463 |
1401 |
0.00 |
|
|
|
16 |
Bg |
1033 |
990 |
0.00 |
|
|
|
17 |
Bg |
224 |
214 |
0.00 |
|
|
|
18 |
Bu |
3152 |
3019 |
30.03 |
|
|
|
19 |
Bu |
3046 |
2917 |
50.28 |
|
|
|
20 |
Bu |
1465 |
1403 |
25.04 |
|
|
|
21 |
Bu |
1399 |
1340 |
1.24 |
|
|
|
22 |
Bu |
1130 |
1082 |
1.51 |
|
|
|
23 |
Bu |
1040 |
996 |
9.24 |
|
|
|
24 |
Bu |
353 |
338 |
13.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18539.4 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 17755.2 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.161 |
|
|
|
2 |
N |
-0.161 |
|
|
|
3 |
C |
0.061 |
|
|
|
4 |
C |
0.061 |
|
|
|
5 |
H |
0.020 |
|
|
|
6 |
H |
0.020 |
|
|
|
7 |
H |
0.040 |
|
|
|
8 |
H |
0.040 |
|
|
|
9 |
H |
0.040 |
|
|
|
10 |
H |
0.040 |
|
|
|
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 |
-27.692 |
-1.314 |
0.000 |
y |
-1.314 |
-20.751 |
0.000 |
z |
0.000 |
0.000 |
-24.490 |
|
Traceless |
| x | y | z |
x |
-5.072 |
-1.314 |
0.000 |
y |
-1.314 |
5.340 |
0.000 |
z |
0.000 |
0.000 |
-0.269 |
|
Polar |
3z2-r2 | -0.537 |
x2-y2 | -6.941 |
xy | -1.314 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.840 |
-0.340 |
0.000 |
y |
-0.340 |
8.308 |
0.000 |
z |
0.000 |
0.000 |
4.160 |
<r2> (average value of r
2) Å
2
<r2> |
93.598 |
(<r2>)1/2 |
9.675 |