Vibrational Frequencies calculated at mPW1PW91/3-21G
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 |
3496 |
3338 |
11.44 |
|
|
|
2 |
A |
3180 |
3036 |
9.29 |
|
|
|
3 |
A |
3172 |
3028 |
14.35 |
|
|
|
4 |
A |
3167 |
3024 |
33.04 |
|
|
|
5 |
A |
3157 |
3014 |
6.75 |
|
|
|
6 |
A |
3097 |
2957 |
16.17 |
|
|
|
7 |
A |
3086 |
2946 |
9.32 |
|
|
|
8 |
A |
3082 |
2942 |
10.26 |
|
|
|
9 |
A |
1583 |
1511 |
13.24 |
|
|
|
10 |
A |
1561 |
1490 |
1.78 |
|
|
|
11 |
A |
1554 |
1484 |
6.97 |
|
|
|
12 |
A |
1544 |
1474 |
3.91 |
|
|
|
13 |
A |
1460 |
1394 |
14.89 |
|
|
|
14 |
A |
1439 |
1374 |
25.23 |
|
|
|
15 |
A |
1418 |
1353 |
12.91 |
|
|
|
16 |
A |
1370 |
1308 |
1.78 |
|
|
|
17 |
A |
1320 |
1260 |
71.24 |
|
|
|
18 |
A |
1234 |
1178 |
18.68 |
|
|
|
19 |
A |
1185 |
1131 |
24.14 |
|
|
|
20 |
A |
1164 |
1112 |
12.89 |
|
|
|
21 |
A |
1030 |
983 |
1.92 |
|
|
|
22 |
A |
995 |
950 |
1.94 |
|
|
|
23 |
A |
968 |
924 |
1.05 |
|
|
|
24 |
A |
917 |
876 |
3.61 |
|
|
|
25 |
A |
828 |
791 |
1.84 |
|
|
|
26 |
A |
486 |
464 |
7.47 |
|
|
|
27 |
A |
453 |
433 |
3.45 |
|
|
|
28 |
A |
350 |
334 |
2.77 |
|
|
|
29 |
A |
282 |
269 |
5.00 |
|
|
|
30 |
A |
267 |
255 |
7.88 |
|
|
|
31 |
A |
217 |
207 |
22.12 |
|
|
|
32 |
A |
202 |
192 |
113.71 |
|
|
|
33 |
A |
141 |
135 |
12.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24704.4 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 23582.8 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.366 |
|
|
|
2 |
H |
0.376 |
|
|
|
3 |
O |
-0.303 |
|
|
|
4 |
C |
-0.632 |
|
|
|
5 |
H |
0.226 |
|
|
|
6 |
H |
0.236 |
|
|
|
7 |
H |
0.220 |
|
|
|
8 |
C |
-0.634 |
|
|
|
9 |
H |
0.214 |
|
|
|
10 |
H |
0.209 |
|
|
|
11 |
H |
0.231 |
|
|
|
12 |
C |
-0.012 |
|
|
|
13 |
H |
0.233 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.543 |
1.097 |
0.801 |
1.463 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.567 |
-1.469 |
-3.804 |
y |
-1.469 |
-32.393 |
0.216 |
z |
-3.804 |
0.216 |
-30.348 |
|
Traceless |
| x | y | z |
x |
3.804 |
-1.469 |
-3.804 |
y |
-1.469 |
-3.436 |
0.216 |
z |
-3.804 |
0.216 |
-0.368 |
|
Polar |
3z2-r2 | -0.736 |
x2-y2 | 4.826 |
xy | -1.469 |
xz | -3.804 |
yz | 0.216 |
|
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> |
133.115 |
(<r2>)1/2 |
11.538 |