Vibrational Frequencies calculated at LSDA/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 |
A' |
3080 |
3030 |
16.14 |
|
|
|
2 |
A' |
2997 |
2948 |
27.40 |
|
|
|
3 |
A' |
1489 |
1465 |
2.24 |
|
|
|
4 |
A' |
1276 |
1255 |
0.58 |
|
|
|
5 |
A' |
1184 |
1165 |
2.70 |
|
|
|
6 |
A' |
941 |
925 |
9.57 |
|
|
|
7 |
A' |
915 |
900 |
1.48 |
|
|
|
8 |
A' |
889 |
874 |
2.79 |
|
|
|
9 |
A' |
855 |
841 |
0.16 |
|
|
|
10 |
A' |
639 |
628 |
0.88 |
|
|
|
11 |
A' |
394 |
388 |
5.86 |
|
|
|
12 |
A" |
3061 |
3010 |
0.08 |
|
|
|
13 |
A" |
2987 |
2938 |
20.66 |
|
|
|
14 |
A" |
1470 |
1446 |
2.57 |
|
|
|
15 |
A" |
1293 |
1272 |
23.12 |
|
|
|
16 |
A" |
1186 |
1166 |
1.22 |
|
|
|
17 |
A" |
1086 |
1068 |
0.08 |
|
|
|
18 |
A" |
962 |
947 |
3.95 |
|
|
|
19 |
A" |
704 |
693 |
56.15 |
|
|
|
20 |
A" |
677 |
666 |
13.33 |
|
|
|
21 |
A" |
70 |
68 |
6.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14076.7 cm
-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 13845.9 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 LSDA/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.054 |
|
|
|
2 |
O |
-0.222 |
|
|
|
3 |
O |
-0.222 |
|
|
|
4 |
C |
-0.243 |
|
|
|
5 |
C |
-0.243 |
|
|
|
6 |
H |
0.255 |
|
|
|
7 |
H |
0.255 |
|
|
|
8 |
H |
0.237 |
|
|
|
9 |
H |
0.237 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.360 |
3.555 |
0.000 |
3.573 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.684 |
0.826 |
0.000 |
y |
0.826 |
-27.366 |
0.000 |
z |
0.000 |
0.000 |
-29.498 |
|
Traceless |
| x | y | z |
x |
0.747 |
0.826 |
0.000 |
y |
0.826 |
1.225 |
0.000 |
z |
0.000 |
0.000 |
-1.973 |
|
Polar |
3z2-r2 | -3.945 |
x2-y2 | -0.319 |
xy | 0.826 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.749 |
0.465 |
0.000 |
y |
0.465 |
4.656 |
0.000 |
z |
0.000 |
0.000 |
4.990 |
<r2> (average value of r
2) Å
2
<r2> |
89.562 |
(<r2>)1/2 |
9.464 |