Vibrational Frequencies calculated at BLYP/3-21G
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 |
3215 |
3197 |
0.00 |
|
|
|
2 |
A1 |
1786 |
1776 |
27.70 |
|
|
|
3 |
A1 |
1588 |
1580 |
3.17 |
|
|
|
4 |
A1 |
1156 |
1150 |
41.28 |
|
|
|
5 |
A1 |
1040 |
1035 |
87.35 |
|
|
|
6 |
A1 |
788 |
784 |
4.23 |
|
|
|
7 |
A1 |
597 |
594 |
0.36 |
|
|
|
8 |
A1 |
365 |
363 |
5.36 |
|
|
|
9 |
A2 |
988 |
982 |
0.00 |
|
|
|
10 |
A2 |
751 |
746 |
0.00 |
|
|
|
11 |
A2 |
284 |
283 |
0.00 |
|
|
|
12 |
B1 |
856 |
851 |
74.86 |
|
|
|
13 |
B1 |
621 |
617 |
0.00 |
|
|
|
14 |
B1 |
168 |
167 |
0.65 |
|
|
|
15 |
B2 |
3192 |
3174 |
0.08 |
|
|
|
16 |
B2 |
1717 |
1708 |
308.99 |
|
|
|
17 |
B2 |
1309 |
1302 |
8.95 |
|
|
|
18 |
B2 |
958 |
953 |
14.93 |
|
|
|
19 |
B2 |
767 |
763 |
61.96 |
|
|
|
20 |
B2 |
649 |
645 |
78.50 |
|
|
|
21 |
B2 |
517 |
515 |
8.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11656.2 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 11592.1 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 BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.434 |
|
|
|
2 |
C |
0.586 |
|
|
|
3 |
C |
0.586 |
|
|
|
4 |
O |
-0.395 |
|
|
|
5 |
O |
-0.395 |
|
|
|
6 |
C |
-0.191 |
|
|
|
7 |
C |
-0.191 |
|
|
|
8 |
H |
0.217 |
|
|
|
9 |
H |
0.217 |
|
|
|
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 |
-3.966 |
3.966 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.489 |
0.000 |
0.000 |
y |
0.000 |
-45.876 |
0.000 |
z |
0.000 |
0.000 |
-36.278 |
|
Traceless |
| x | y | z |
x |
3.587 |
0.000 |
0.000 |
y |
0.000 |
-8.992 |
0.000 |
z |
0.000 |
0.000 |
5.405 |
|
Polar |
3z2-r2 | 10.810 |
x2-y2 | 8.387 |
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 |
2.204 |
0.000 |
0.000 |
y |
0.000 |
10.502 |
0.000 |
z |
0.000 |
0.000 |
5.807 |
<r2> (average value of r
2) Å
2
<r2> |
178.451 |
(<r2>)1/2 |
13.359 |