Vibrational Frequencies calculated at B3LYP/CEP-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 |
A' |
3142 |
3034 |
56.55 |
|
|
|
2 |
A' |
3066 |
2961 |
73.03 |
|
|
|
3 |
A' |
1514 |
1462 |
0.32 |
|
|
|
4 |
A' |
1340 |
1294 |
0.07 |
|
|
|
5 |
A' |
1223 |
1181 |
0.32 |
|
|
|
6 |
A' |
992 |
958 |
32.00 |
|
|
|
7 |
A' |
930 |
898 |
13.99 |
|
|
|
8 |
A' |
921 |
890 |
3.43 |
|
|
|
9 |
A' |
848 |
819 |
0.01 |
|
|
|
10 |
A' |
691 |
667 |
1.47 |
|
|
|
11 |
A' |
388 |
375 |
4.60 |
|
|
|
12 |
A" |
3118 |
3011 |
1.42 |
|
|
|
13 |
A" |
3055 |
2950 |
33.18 |
|
|
|
14 |
A" |
1496 |
1445 |
0.08 |
|
|
|
15 |
A" |
1330 |
1284 |
2.88 |
|
|
|
16 |
A" |
1206 |
1165 |
0.00 |
|
|
|
17 |
A" |
1138 |
1099 |
0.01 |
|
|
|
18 |
A" |
1009 |
974 |
2.14 |
|
|
|
19 |
A" |
753 |
727 |
50.25 |
|
|
|
20 |
A" |
710 |
686 |
0.34 |
|
|
|
21 |
A" |
109 |
106 |
4.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14490.3 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 13993.3 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/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.070 |
|
|
|
2 |
O |
-0.121 |
|
|
|
3 |
O |
-0.121 |
|
|
|
4 |
C |
-0.211 |
|
|
|
5 |
C |
-0.211 |
|
|
|
6 |
H |
0.193 |
|
|
|
7 |
H |
0.193 |
|
|
|
8 |
H |
0.174 |
|
|
|
9 |
H |
0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.320 |
3.833 |
0.000 |
3.847 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.681 |
0.605 |
0.000 |
y |
0.605 |
-27.334 |
0.000 |
z |
0.000 |
0.000 |
-29.680 |
|
Traceless |
| x | y | z |
x |
0.826 |
0.605 |
0.000 |
y |
0.605 |
1.347 |
0.000 |
z |
0.000 |
0.000 |
-2.172 |
|
Polar |
3z2-r2 | -4.345 |
x2-y2 | -0.347 |
xy | 0.605 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.857 |
0.449 |
0.000 |
y |
0.449 |
4.962 |
0.000 |
z |
0.000 |
0.000 |
5.527 |
<r2> (average value of r
2) Å
2
<r2> |
73.358 |
(<r2>)1/2 |
8.565 |