Vibrational Frequencies calculated at B97D3/6-31+G**
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 |
3678 |
3615 |
0.00 |
|
|
|
2 |
Ag |
3525 |
3465 |
0.00 |
|
|
|
3 |
Ag |
1743 |
1713 |
0.00 |
|
|
|
4 |
Ag |
1558 |
1531 |
0.00 |
|
|
|
5 |
Ag |
1372 |
1348 |
0.00 |
|
|
|
6 |
Ag |
1075 |
1056 |
0.00 |
|
|
|
7 |
Ag |
744 |
731 |
0.00 |
|
|
|
8 |
Ag |
513 |
504 |
0.00 |
|
|
|
9 |
Ag |
391 |
385 |
0.00 |
|
|
|
10 |
Au |
662 |
651 |
0.35 |
|
|
|
11 |
Au |
457 |
449 |
171.18 |
|
|
|
12 |
Au |
347 |
341 |
295.88 |
|
|
|
13 |
Au |
87 |
85 |
6.27 |
|
|
|
14 |
Bg |
792 |
779 |
0.00 |
|
|
|
15 |
Bg |
645 |
634 |
0.00 |
|
|
|
16 |
Bg |
356 |
350 |
0.00 |
|
|
|
17 |
Bu |
3679 |
3616 |
156.25 |
|
|
|
18 |
Bu |
3525 |
3464 |
94.94 |
|
|
|
19 |
Bu |
1717 |
1688 |
654.34 |
|
|
|
20 |
Bu |
1566 |
1539 |
281.17 |
|
|
|
21 |
Bu |
1280 |
1258 |
136.88 |
|
|
|
22 |
Bu |
1065 |
1046 |
6.49 |
|
|
|
23 |
Bu |
562 |
552 |
22.00 |
|
|
|
24 |
Bu |
270 |
266 |
38.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15804.4 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 15532.5 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.407 |
|
|
|
2 |
C |
0.407 |
|
|
|
3 |
O |
-0.548 |
|
|
|
4 |
O |
-0.548 |
|
|
|
5 |
N |
-0.520 |
|
|
|
6 |
N |
-0.520 |
|
|
|
7 |
H |
0.326 |
|
|
|
8 |
H |
0.336 |
|
|
|
9 |
H |
0.326 |
|
|
|
10 |
H |
0.336 |
|
|
|
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 |
-32.544 |
12.476 |
0.000 |
y |
12.476 |
-31.772 |
0.000 |
z |
0.000 |
0.000 |
-36.074 |
|
Traceless |
| x | y | z |
x |
1.379 |
12.476 |
0.000 |
y |
12.476 |
2.537 |
0.000 |
z |
0.000 |
0.000 |
-3.916 |
|
Polar |
3z2-r2 | -7.832 |
x2-y2 | -0.771 |
xy | 12.476 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.122 |
0.402 |
0.000 |
y |
0.402 |
7.726 |
0.000 |
z |
0.000 |
0.000 |
4.427 |
<r2> (average value of r
2) Å
2
<r2> |
147.205 |
(<r2>)1/2 |
12.133 |