Vibrational Frequencies calculated at mPW1PW91/6-311G**
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' |
3817 |
3651 |
59.27 |
|
|
|
2 |
A' |
3545 |
3391 |
1.23 |
|
|
|
3 |
A' |
3069 |
2936 |
17.38 |
|
|
|
4 |
A' |
1867 |
1786 |
296.69 |
|
|
|
5 |
A' |
1687 |
1614 |
22.23 |
|
|
|
6 |
A' |
1459 |
1395 |
16.03 |
|
|
|
7 |
A' |
1421 |
1359 |
33.58 |
|
|
|
8 |
A' |
1321 |
1264 |
8.92 |
|
|
|
9 |
A' |
1190 |
1139 |
132.07 |
|
|
|
10 |
A' |
1159 |
1109 |
162.40 |
|
|
|
11 |
A' |
941 |
901 |
132.84 |
|
|
|
12 |
A' |
842 |
805 |
98.21 |
|
|
|
13 |
A' |
649 |
620 |
8.20 |
|
|
|
14 |
A' |
471 |
450 |
32.65 |
|
|
|
15 |
A' |
258 |
247 |
10.25 |
|
|
|
16 |
A" |
3617 |
3461 |
3.22 |
|
|
|
17 |
A" |
3107 |
2972 |
8.34 |
|
|
|
18 |
A" |
1394 |
1334 |
0.44 |
|
|
|
19 |
A" |
1189 |
1138 |
1.31 |
|
|
|
20 |
A" |
928 |
888 |
4.35 |
|
|
|
21 |
A" |
671 |
642 |
99.87 |
|
|
|
22 |
A" |
513 |
490 |
34.77 |
|
|
|
23 |
A" |
227 |
218 |
47.94 |
|
|
|
24 |
A" |
61 |
58 |
6.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17700.0 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16933.6 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.317 |
|
|
|
2 |
O |
-0.351 |
|
|
|
3 |
O |
-0.330 |
|
|
|
4 |
C |
-0.172 |
|
|
|
5 |
N |
-0.450 |
|
|
|
6 |
H |
0.258 |
|
|
|
7 |
H |
0.163 |
|
|
|
8 |
H |
0.163 |
|
|
|
9 |
H |
0.202 |
|
|
|
10 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.741 |
0.974 |
0.000 |
1.224 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.144 |
-2.555 |
0.000 |
y |
-2.555 |
-29.540 |
0.000 |
z |
0.000 |
0.000 |
-26.974 |
|
Traceless |
| x | y | z |
x |
-3.887 |
-2.555 |
0.000 |
y |
-2.555 |
0.019 |
0.000 |
z |
0.000 |
0.000 |
3.868 |
|
Polar |
3z2-r2 | 7.736 |
x2-y2 | -2.604 |
xy | -2.555 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.624 |
-0.297 |
0.000 |
y |
-0.297 |
5.822 |
0.000 |
z |
0.000 |
0.000 |
3.971 |
<r2> (average value of r
2) Å
2
<r2> |
116.906 |
(<r2>)1/2 |
10.812 |