Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3746 |
3556 |
28.82 |
|
|
|
2 |
A |
3305 |
3138 |
8.83 |
|
|
|
3 |
A |
3165 |
3005 |
9.75 |
|
|
|
4 |
A |
1459 |
1385 |
5.20 |
|
|
|
5 |
A |
1419 |
1347 |
41.42 |
|
|
|
6 |
A |
1238 |
1175 |
34.19 |
|
|
|
7 |
A |
1183 |
1123 |
4.73 |
|
|
|
8 |
A |
921 |
875 |
9.97 |
|
|
|
9 |
A |
755 |
717 |
41.71 |
|
|
|
10 |
A |
491 |
466 |
2.13 |
|
|
|
11 |
A |
293 |
278 |
41.98 |
|
|
|
12 |
A |
174 |
165 |
115.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9074.6 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 8614.5 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.155 |
|
|
|
2 |
O |
-0.219 |
|
|
|
3 |
O |
-0.397 |
|
|
|
4 |
H |
0.173 |
|
|
|
5 |
H |
0.170 |
|
|
|
6 |
H |
0.429 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.243 |
0.461 |
1.268 |
1.371 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.828 |
-0.148 |
-3.089 |
y |
-0.148 |
-17.996 |
-0.377 |
z |
-3.089 |
-0.377 |
-17.167 |
|
Traceless |
| x | y | z |
x |
2.753 |
-0.148 |
-3.089 |
y |
-0.148 |
-1.998 |
-0.377 |
z |
-3.089 |
-0.377 |
-0.755 |
|
Polar |
3z2-r2 | -1.511 |
x2-y2 | 3.168 |
xy | -0.148 |
xz | -3.089 |
yz | -0.377 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.135 |
-0.156 |
-0.144 |
y |
-0.156 |
2.455 |
-0.154 |
z |
-0.144 |
-0.154 |
1.902 |
<r2> (average value of r
2) Å
2
<r2> |
41.570 |
(<r2>)1/2 |
6.448 |