Vibrational Frequencies calculated at mPW1PW91/6-31G*
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 |
3776 |
3581 |
28.75 |
|
|
|
2 |
A |
3178 |
3014 |
17.60 |
|
|
|
3 |
A |
3173 |
3009 |
17.67 |
|
|
|
4 |
A |
3169 |
3005 |
34.94 |
|
|
|
5 |
A |
3157 |
2994 |
13.69 |
|
|
|
6 |
A |
3088 |
2928 |
14.49 |
|
|
|
7 |
A |
3079 |
2920 |
16.96 |
|
|
|
8 |
A |
3070 |
2911 |
24.46 |
|
|
|
9 |
A |
1547 |
1467 |
7.58 |
|
|
|
10 |
A |
1527 |
1449 |
3.37 |
|
|
|
11 |
A |
1520 |
1441 |
2.10 |
|
|
|
12 |
A |
1513 |
1435 |
2.10 |
|
|
|
13 |
A |
1444 |
1369 |
3.66 |
|
|
|
14 |
A |
1434 |
1360 |
28.69 |
|
|
|
15 |
A |
1418 |
1345 |
39.26 |
|
|
|
16 |
A |
1401 |
1328 |
13.70 |
|
|
|
17 |
A |
1370 |
1299 |
24.52 |
|
|
|
18 |
A |
1215 |
1152 |
4.84 |
|
|
|
19 |
A |
1205 |
1143 |
35.54 |
|
|
|
20 |
A |
1166 |
1106 |
11.25 |
|
|
|
21 |
A |
1009 |
957 |
3.08 |
|
|
|
22 |
A |
968 |
918 |
2.66 |
|
|
|
23 |
A |
943 |
894 |
2.60 |
|
|
|
24 |
A |
933 |
885 |
7.06 |
|
|
|
25 |
A |
845 |
801 |
2.42 |
|
|
|
26 |
A |
512 |
486 |
5.28 |
|
|
|
27 |
A |
473 |
449 |
4.63 |
|
|
|
28 |
A |
352 |
334 |
0.46 |
|
|
|
29 |
A |
293 |
278 |
6.63 |
|
|
|
30 |
A |
266 |
252 |
51.29 |
|
|
|
31 |
A |
233 |
221 |
74.26 |
|
|
|
32 |
A |
209 |
198 |
7.54 |
|
|
|
33 |
A |
139 |
131 |
5.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24812.3 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 23529.5 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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.417 |
|
|
|
2 |
H |
0.425 |
|
|
|
3 |
O |
-0.308 |
|
|
|
4 |
C |
-0.539 |
|
|
|
5 |
H |
0.181 |
|
|
|
6 |
H |
0.193 |
|
|
|
7 |
H |
0.178 |
|
|
|
8 |
C |
-0.539 |
|
|
|
9 |
H |
0.172 |
|
|
|
10 |
H |
0.173 |
|
|
|
11 |
H |
0.182 |
|
|
|
12 |
C |
0.130 |
|
|
|
13 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.776 |
1.488 |
0.649 |
1.799 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.895 |
-2.565 |
-3.222 |
y |
-2.565 |
-32.112 |
0.638 |
z |
-3.222 |
0.638 |
-30.488 |
|
Traceless |
| x | y | z |
x |
2.405 |
-2.565 |
-3.222 |
y |
-2.565 |
-2.421 |
0.638 |
z |
-3.222 |
0.638 |
0.016 |
|
Polar |
3z2-r2 | 0.032 |
x2-y2 | 3.217 |
xy | -2.565 |
xz | -3.222 |
yz | 0.638 |
|
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> |
131.292 |
(<r2>)1/2 |
11.458 |