Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3148 |
3043 |
9.49 |
|
|
|
2 |
A' |
3048 |
2946 |
14.50 |
|
|
|
3 |
A' |
1485 |
1435 |
8.60 |
|
|
|
4 |
A' |
1444 |
1395 |
1.19 |
|
|
|
5 |
A' |
1217 |
1177 |
9.94 |
|
|
|
6 |
A' |
1154 |
1116 |
1.92 |
|
|
|
7 |
A' |
915 |
885 |
13.22 |
|
|
|
8 |
A' |
492 |
475 |
6.58 |
|
|
|
9 |
A" |
3135 |
3031 |
13.00 |
|
|
|
10 |
A" |
1473 |
1424 |
9.15 |
|
|
|
11 |
A" |
1129 |
1092 |
0.70 |
|
|
|
12 |
A" |
131 |
126 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9384.6 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 9072.1 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.074 |
|
|
|
2 |
O |
-0.047 |
|
|
|
3 |
O |
-0.176 |
|
|
|
4 |
H |
0.097 |
|
|
|
5 |
H |
0.100 |
|
|
|
6 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.462 |
-1.100 |
0.000 |
2.697 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.661 |
-0.406 |
-0.002 |
y |
-0.406 |
-17.996 |
-0.002 |
z |
-0.002 |
-0.002 |
-16.961 |
|
Traceless |
| x | y | z |
x |
-0.183 |
-0.406 |
-0.002 |
y |
-0.406 |
-0.685 |
-0.002 |
z |
-0.002 |
-0.002 |
0.868 |
|
Polar |
3z2-r2 | 1.735 |
x2-y2 | 0.335 |
xy | -0.406 |
xz | -0.002 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.541 |
-0.060 |
0.002 |
y |
-0.060 |
2.849 |
0.000 |
z |
0.002 |
0.000 |
2.611 |
<r2> (average value of r
2) Å
2
<r2> |
42.102 |
(<r2>)1/2 |
6.489 |