Vibrational Frequencies calculated at B1B95/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 |
3562 |
3145 |
23.13 |
|
|
|
| 2 |
A1 |
1994 |
1761 |
188.37 |
|
|
|
| 3 |
A1 |
1780 |
1571 |
0.16 |
|
|
|
| 4 |
A1 |
1237 |
1092 |
61.83 |
|
|
|
| 5 |
A1 |
1172 |
1035 |
0.33 |
|
|
|
| 6 |
A1 |
880 |
777 |
18.90 |
|
|
|
| 7 |
A1 |
704 |
622 |
0.87 |
|
|
|
| 8 |
A2 |
890 |
786 |
0.00 |
|
|
|
| 9 |
A2 |
551 |
487 |
0.00 |
|
|
|
| 10 |
B1 |
765 |
675 |
23.96 |
|
|
|
| 11 |
B1 |
638 |
564 |
19.20 |
|
|
|
| 12 |
B1 |
237 |
210 |
0.27 |
|
|
|
| 13 |
B2 |
3524 |
3112 |
51.79 |
|
|
|
| 14 |
B2 |
1455 |
1284 |
3.84 |
|
|
|
| 15 |
B2 |
1138 |
1005 |
3.51 |
|
|
|
| 16 |
B2 |
1077 |
951 |
52.04 |
|
|
|
| 17 |
B2 |
914 |
807 |
1.07 |
|
|
|
| 18 |
B2 |
480 |
424 |
1.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11499.1 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 10153.7 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 B1B95/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.296 |
|
|
|
| 2 |
O |
-0.197 |
|
|
|
| 3 |
O |
-0.145 |
|
|
|
| 4 |
O |
-0.145 |
|
|
|
| 5 |
C |
-0.021 |
|
|
|
| 6 |
C |
-0.021 |
|
|
|
| 7 |
H |
0.116 |
|
|
|
| 8 |
H |
0.116 |
|
|
|
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 |
-2.988 |
2.988 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.601 |
0.000 |
0.000 |
| y |
0.000 |
-30.490 |
0.000 |
| z |
0.000 |
0.000 |
-30.292 |
|
| Traceless |
| | x | y | z |
| x |
0.791 |
0.000 |
0.000 |
| y |
0.000 |
-0.544 |
0.000 |
| z |
0.000 |
0.000 |
-0.247 |
|
| Polar |
| 3z2-r2 | -0.494 |
| x2-y2 | 0.890 |
| 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 |
0.795 |
0.000 |
0.000 |
| y |
0.000 |
3.430 |
0.000 |
| z |
0.000 |
0.000 |
5.376 |
<r2> (average value of r
2) Å
2
| <r2> |
118.793 |
| (<r2>)1/2 |
10.899 |