Vibrational Frequencies calculated at mPW1PW91/STO-3G
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' |
3784 |
3326 |
14.32 |
|
|
|
2 |
A' |
3538 |
3110 |
0.22 |
|
|
|
3 |
A' |
3382 |
2972 |
2.37 |
|
|
|
4 |
A' |
3365 |
2957 |
1.03 |
|
|
|
5 |
A' |
1930 |
1696 |
67.22 |
|
|
|
6 |
A' |
1698 |
1492 |
5.82 |
|
|
|
7 |
A' |
1657 |
1457 |
4.08 |
|
|
|
8 |
A' |
1588 |
1395 |
1.53 |
|
|
|
9 |
A' |
1525 |
1341 |
20.42 |
|
|
|
10 |
A' |
1452 |
1277 |
2.91 |
|
|
|
11 |
A' |
1261 |
1108 |
113.06 |
|
|
|
12 |
A' |
1173 |
1031 |
34.94 |
|
|
|
13 |
A' |
1098 |
965 |
1.88 |
|
|
|
14 |
A' |
851 |
748 |
7.73 |
|
|
|
15 |
A' |
577 |
507 |
11.85 |
|
|
|
16 |
A' |
432 |
380 |
15.86 |
|
|
|
17 |
A' |
226 |
199 |
0.97 |
|
|
|
18 |
A" |
3540 |
3112 |
0.32 |
|
|
|
19 |
A" |
3485 |
3063 |
0.00 |
|
|
|
20 |
A" |
1691 |
1487 |
3.80 |
|
|
|
21 |
A" |
1387 |
1219 |
0.33 |
|
|
|
22 |
A" |
1184 |
1041 |
0.01 |
|
|
|
23 |
A" |
860 |
756 |
9.13 |
|
|
|
24 |
A" |
654 |
575 |
71.78 |
|
|
|
25 |
A" |
521 |
458 |
5.46 |
|
|
|
26 |
A" |
192 |
169 |
0.01 |
|
|
|
27 |
A" |
33i |
29i |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21509.1 cm
-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 18904.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.209 |
|
|
|
2 |
C |
-0.159 |
|
|
|
3 |
C |
-0.229 |
|
|
|
4 |
O |
-0.230 |
|
|
|
5 |
O |
-0.228 |
|
|
|
6 |
H |
0.091 |
|
|
|
7 |
H |
0.091 |
|
|
|
8 |
H |
0.081 |
|
|
|
9 |
H |
0.085 |
|
|
|
10 |
H |
0.085 |
|
|
|
11 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.790 |
-0.041 |
0.000 |
0.791 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.231 |
-0.128 |
0.000 |
y |
-0.128 |
-23.777 |
0.000 |
z |
0.000 |
0.000 |
-26.778 |
|
Traceless |
| x | y | z |
x |
-5.953 |
-0.128 |
0.000 |
y |
-0.128 |
5.227 |
0.000 |
z |
0.000 |
0.000 |
0.726 |
|
Polar |
3z2-r2 | 1.451 |
x2-y2 | -7.453 |
xy | -0.128 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.382 |
-0.026 |
0.000 |
y |
-0.026 |
3.865 |
0.000 |
z |
0.000 |
0.000 |
1.913 |
<r2> (average value of r
2) Å
2
<r2> |
127.383 |
(<r2>)1/2 |
11.286 |