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 |
3378 |
3317 |
0.01 |
|
|
|
2 |
A |
2931 |
2878 |
69.28 |
|
|
|
3 |
A |
1512 |
1485 |
0.03 |
|
|
|
4 |
A |
1374 |
1350 |
2.52 |
|
|
|
5 |
A |
1183 |
1162 |
1.52 |
|
|
|
6 |
A |
978 |
960 |
105.90 |
|
|
|
7 |
A |
589 |
578 |
127.93 |
|
|
|
8 |
A |
381 |
374 |
17.74 |
|
|
|
9 |
B |
3381 |
3320 |
0.90 |
|
|
|
10 |
B |
2969 |
2916 |
61.13 |
|
|
|
11 |
B |
1394 |
1369 |
36.14 |
|
|
|
12 |
B |
1346 |
1322 |
16.91 |
|
|
|
13 |
B |
1049 |
1030 |
185.59 |
|
|
|
14 |
B |
985 |
968 |
38.63 |
|
|
|
15 |
B |
434 |
426 |
241.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11942.0 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 11727.0 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 |
C |
-0.059 |
|
|
|
2 |
O |
-0.524 |
|
|
|
3 |
O |
-0.524 |
|
|
|
4 |
H |
0.211 |
|
|
|
5 |
H |
0.211 |
|
|
|
6 |
H |
0.343 |
|
|
|
7 |
H |
0.343 |
|
|
|
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 |
-0.529 |
0.529 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.517 |
-3.628 |
0.000 |
y |
-3.628 |
-22.248 |
0.000 |
z |
0.000 |
0.000 |
-15.759 |
|
Traceless |
| x | y | z |
x |
3.486 |
-3.628 |
0.000 |
y |
-3.628 |
-6.610 |
0.000 |
z |
0.000 |
0.000 |
3.124 |
|
Polar |
3z2-r2 | 6.248 |
x2-y2 | 6.731 |
xy | -3.628 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.665 |
-0.205 |
0.000 |
y |
-0.205 |
2.644 |
0.000 |
z |
0.000 |
0.000 |
2.686 |
<r2> (average value of r
2) Å
2
<r2> |
46.269 |
(<r2>)1/2 |
6.802 |