Vibrational Frequencies calculated at B97D3/STO-3G
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 |
3050 |
3050 |
42.53 |
56.20 |
0.44 |
0.61 |
2 |
A1 |
1860 |
1860 |
1.05 |
10.12 |
0.12 |
0.22 |
3 |
A1 |
1418 |
1418 |
0.00 |
3.17 |
0.52 |
0.69 |
4 |
A1 |
1058 |
1058 |
43.57 |
5.33 |
0.20 |
0.33 |
5 |
A1 |
505 |
505 |
0.79 |
11.95 |
0.35 |
0.52 |
6 |
A1 |
270 |
270 |
7.20 |
0.46 |
0.36 |
0.53 |
7 |
A2 |
886 |
886 |
0.00 |
0.27 |
0.75 |
0.86 |
8 |
A2 |
218 |
218 |
0.00 |
0.09 |
0.75 |
0.86 |
9 |
B1 |
888 |
888 |
2.06 |
1.16 |
0.75 |
0.86 |
10 |
B1 |
118 |
118 |
2.42 |
0.10 |
0.75 |
0.86 |
11 |
B2 |
3056 |
3056 |
10.93 |
3.01 |
0.75 |
0.86 |
12 |
B2 |
1770 |
1770 |
238.42 |
0.46 |
0.75 |
0.86 |
13 |
B2 |
1386 |
1386 |
17.64 |
12.45 |
0.75 |
0.86 |
14 |
B2 |
1020 |
1020 |
321.52 |
2.82 |
0.75 |
0.86 |
15 |
B2 |
617 |
617 |
7.66 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9060.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9060.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.130 |
|
|
|
2 |
C |
0.150 |
|
|
|
3 |
C |
0.150 |
|
|
|
4 |
O |
-0.155 |
|
|
|
5 |
O |
-0.155 |
|
|
|
6 |
H |
0.069 |
|
|
|
7 |
H |
0.069 |
|
|
|
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 |
-2.096 |
2.096 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.824 |
0.000 |
0.000 |
y |
0.000 |
-32.381 |
0.000 |
z |
0.000 |
0.000 |
-23.920 |
|
Traceless |
| x | y | z |
x |
4.327 |
0.000 |
0.000 |
y |
0.000 |
-8.509 |
0.000 |
z |
0.000 |
0.000 |
4.183 |
|
Polar |
3z2-r2 | 8.365 |
x2-y2 | 8.557 |
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 |
0.790 |
0.000 |
0.000 |
y |
0.000 |
5.964 |
0.000 |
z |
0.000 |
0.000 |
2.089 |
<r2> (average value of r
2) Å
2
<r2> |
132.411 |
(<r2>)1/2 |
11.507 |