Vibrational Frequencies calculated at CCSD(T)/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 |
3811 |
3666 |
|
|
|
|
2 |
A |
3656 |
3517 |
|
|
|
|
3 |
A |
3375 |
3247 |
|
|
|
|
4 |
A |
3111 |
2993 |
|
|
|
|
5 |
A |
1808 |
1740 |
|
|
|
|
6 |
A |
1752 |
1685 |
|
|
|
|
7 |
A |
1499 |
1442 |
|
|
|
|
8 |
A |
1422 |
1368 |
|
|
|
|
9 |
A |
1236 |
1190 |
|
|
|
|
10 |
A |
1075 |
1034 |
|
|
|
|
11 |
A |
960 |
923 |
|
|
|
|
12 |
A |
712 |
685 |
|
|
|
|
13 |
A |
640 |
616 |
|
|
|
|
14 |
A |
371 |
357 |
|
|
|
|
15 |
A |
293 |
282 |
|
|
|
|
16 |
A |
243 |
234 |
|
|
|
|
17 |
A |
199 |
192 |
|
|
|
|
18 |
A |
190 |
183 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13175.2 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 12675.8 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 CCSD(T)/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.528 |
|
|
|
2 |
O |
-0.714 |
|
|
|
3 |
O |
-0.915 |
|
|
|
4 |
C |
0.556 |
|
|
|
5 |
O |
-0.583 |
|
|
|
6 |
H |
0.191 |
|
|
|
7 |
H |
0.448 |
|
|
|
8 |
H |
0.488 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.049 |
0.187 |
1.546 |
1.558 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.714 |
-1.773 |
4.041 |
y |
-1.773 |
-28.057 |
0.046 |
z |
4.041 |
0.046 |
-22.361 |
|
Traceless |
| x | y | z |
x |
6.495 |
-1.773 |
4.041 |
y |
-1.773 |
-7.519 |
0.046 |
z |
4.041 |
0.046 |
1.025 |
|
Polar |
3z2-r2 | 2.049 |
x2-y2 | 9.343 |
xy | -1.773 |
xz | 4.041 |
yz | 0.046 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |