Vibrational Frequencies calculated at B1B95/6-31G
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 |
3414 |
3256 |
1.72 |
|
|
|
2 |
A1 |
1894 |
1806 |
547.78 |
|
|
|
3 |
A1 |
1689 |
1611 |
0.01 |
|
|
|
4 |
A1 |
1189 |
1134 |
82.10 |
|
|
|
5 |
A1 |
1090 |
1040 |
70.00 |
|
|
|
6 |
A1 |
868 |
828 |
29.76 |
|
|
|
7 |
A1 |
724 |
690 |
3.20 |
|
|
|
8 |
A2 |
887 |
846 |
0.00 |
|
|
|
9 |
A2 |
564 |
538 |
0.00 |
|
|
|
10 |
B1 |
782 |
746 |
34.48 |
|
|
|
11 |
B1 |
709 |
677 |
75.34 |
|
|
|
12 |
B1 |
245 |
234 |
2.96 |
|
|
|
13 |
B2 |
3385 |
3228 |
13.17 |
|
|
|
14 |
B2 |
1349 |
1287 |
7.40 |
|
|
|
15 |
B2 |
1063 |
1014 |
76.81 |
|
|
|
16 |
B2 |
986 |
940 |
66.18 |
|
|
|
17 |
B2 |
887 |
846 |
0.60 |
|
|
|
18 |
B2 |
509 |
485 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11117.4 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10602.6 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.728 |
|
|
|
2 |
O |
-0.369 |
|
|
|
3 |
O |
-0.497 |
|
|
|
4 |
O |
-0.497 |
|
|
|
5 |
C |
0.082 |
|
|
|
6 |
C |
0.082 |
|
|
|
7 |
H |
0.235 |
|
|
|
8 |
H |
0.235 |
|
|
|
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 |
-5.141 |
5.141 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.984 |
0.000 |
0.000 |
y |
0.000 |
-34.146 |
0.000 |
z |
0.000 |
0.000 |
-32.730 |
|
Traceless |
| x | y | z |
x |
0.454 |
0.000 |
0.000 |
y |
0.000 |
-1.289 |
0.000 |
z |
0.000 |
0.000 |
0.835 |
|
Polar |
3z2-r2 | 1.670 |
x2-y2 | 1.162 |
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 |
2.218 |
0.000 |
0.000 |
y |
0.000 |
5.236 |
0.000 |
z |
0.000 |
0.000 |
7.185 |
<r2> (average value of r
2) Å
2
<r2> |
117.678 |
(<r2>)1/2 |
10.848 |