Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ
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 |
3206 |
3067 |
0.00 |
|
|
|
2 |
Ag |
1653 |
1582 |
0.00 |
|
|
|
3 |
Ag |
1267 |
1212 |
0.00 |
|
|
|
4 |
Ag |
1060 |
1014 |
0.00 |
|
|
|
5 |
Ag |
615 |
588 |
0.00 |
|
|
|
6 |
Au |
1024 |
980 |
0.00 |
|
|
|
7 |
Au |
358 |
343 |
0.00 |
|
|
|
8 |
B1g |
957 |
916 |
0.00 |
|
|
|
9 |
B1u |
3186 |
3047 |
1.70 |
|
|
|
10 |
B1u |
1536 |
1470 |
0.59 |
|
|
|
11 |
B1u |
1178 |
1127 |
7.90 |
|
|
|
12 |
B1u |
1044 |
999 |
31.65 |
|
|
|
13 |
B2g |
1012 |
968 |
0.00 |
|
|
|
14 |
B2g |
791 |
757 |
0.00 |
|
|
|
15 |
B2u |
3200 |
3061 |
56.56 |
|
|
|
16 |
B2u |
1459 |
1396 |
35.41 |
|
|
|
17 |
B2u |
1215 |
1162 |
9.78 |
|
|
|
18 |
B2u |
1104 |
1057 |
14.36 |
|
|
|
19 |
B3g |
3185 |
3046 |
0.00 |
|
|
|
20 |
B3g |
1622 |
1551 |
0.00 |
|
|
|
21 |
B3g |
1385 |
1325 |
0.00 |
|
|
|
22 |
B3g |
723 |
692 |
0.00 |
|
|
|
23 |
B3u |
816 |
780 |
31.36 |
|
|
|
24 |
B3u |
440 |
421 |
24.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17018.2 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16279.6 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 wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.469 |
|
|
|
2 |
N |
-0.469 |
|
|
|
3 |
C |
-0.260 |
|
|
|
4 |
C |
-0.260 |
|
|
|
5 |
C |
-0.260 |
|
|
|
6 |
C |
-0.260 |
|
|
|
7 |
H |
0.494 |
|
|
|
8 |
H |
0.494 |
|
|
|
9 |
H |
0.494 |
|
|
|
10 |
H |
0.494 |
|
|
|
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 |
-35.851 |
0.000 |
0.000 |
y |
0.000 |
-26.594 |
0.000 |
z |
0.000 |
0.000 |
-41.112 |
|
Traceless |
| x | y | z |
x |
-1.999 |
0.000 |
0.000 |
y |
0.000 |
11.888 |
0.000 |
z |
0.000 |
0.000 |
-9.889 |
|
Polar |
3z2-r2 | -19.778 |
x2-y2 | -9.258 |
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 |
5.465 |
0.000 |
0.000 |
y |
0.000 |
10.901 |
0.000 |
z |
0.000 |
0.000 |
9.521 |
<r2> (average value of r
2) Å
2
<r2> |
114.010 |
(<r2>)1/2 |
10.678 |