Vibrational Frequencies calculated at B3LYP/SDD
| 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 |
3376 |
3245 |
0.26 |
|
|
|
| 2 |
A1 |
1825 |
1754 |
597.15 |
|
|
|
| 3 |
A1 |
1632 |
1569 |
0.19 |
|
|
|
| 4 |
A1 |
1165 |
1120 |
92.01 |
|
|
|
| 5 |
A1 |
1055 |
1014 |
65.66 |
|
|
|
| 6 |
A1 |
824 |
792 |
31.31 |
|
|
|
| 7 |
A1 |
706 |
679 |
2.15 |
|
|
|
| 8 |
A2 |
856 |
823 |
0.00 |
|
|
|
| 9 |
A2 |
558 |
537 |
0.00 |
|
|
|
| 10 |
B1 |
760 |
731 |
55.01 |
|
|
|
| 11 |
B1 |
698 |
671 |
74.96 |
|
|
|
| 12 |
B1 |
239 |
229 |
2.94 |
|
|
|
| 13 |
B2 |
3341 |
3212 |
14.03 |
|
|
|
| 14 |
B2 |
1312 |
1261 |
4.80 |
|
|
|
| 15 |
B2 |
1027 |
988 |
66.76 |
|
|
|
| 16 |
B2 |
942 |
905 |
70.19 |
|
|
|
| 17 |
B2 |
853 |
820 |
13.52 |
|
|
|
| 18 |
B2 |
484 |
465 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10825.7 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 10406.7 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 B3LYP/SDD
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.313 |
|
|
|
| 2 |
O |
-0.183 |
|
|
|
| 3 |
O |
-0.260 |
|
|
|
| 4 |
O |
-0.260 |
|
|
|
| 5 |
C |
-0.084 |
|
|
|
| 6 |
C |
-0.084 |
|
|
|
| 7 |
H |
0.279 |
|
|
|
| 8 |
H |
0.279 |
|
|
|
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 |
-5.244 |
5.244 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.578 |
0.000 |
0.000 |
| y |
0.000 |
-34.627 |
0.000 |
| z |
0.000 |
0.000 |
-33.323 |
|
| Traceless |
| | x | y | z |
| x |
0.397 |
0.000 |
0.000 |
| y |
0.000 |
-1.176 |
0.000 |
| z |
0.000 |
0.000 |
0.779 |
|
| Polar |
| 3z2-r2 | 1.558 |
| x2-y2 | 1.049 |
| 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 |
2.534 |
0.000 |
0.000 |
| y |
0.000 |
5.559 |
0.000 |
| z |
0.000 |
0.000 |
7.501 |
<r2> (average value of r
2) Å
2
| <r2> |
120.057 |
| (<r2>)1/2 |
10.957 |