Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)
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' |
3465 |
3429 |
88.18 |
|
|
|
2 |
A' |
2911 |
2881 |
55.28 |
|
|
|
3 |
A' |
1809 |
1790 |
158.62 |
|
|
|
4 |
A' |
1745 |
1727 |
59.62 |
|
|
|
5 |
A' |
1353 |
1340 |
311.12 |
|
|
|
6 |
A' |
1301 |
1288 |
6.58 |
|
|
|
7 |
A' |
1185 |
1173 |
1.60 |
|
|
|
8 |
A' |
860 |
852 |
40.04 |
|
|
|
9 |
A' |
668 |
661 |
10.66 |
|
|
|
10 |
A' |
478 |
473 |
3.84 |
|
|
|
11 |
A' |
282 |
279 |
35.04 |
|
|
|
12 |
A" |
977 |
967 |
2.30 |
|
|
|
13 |
A" |
737 |
729 |
69.60 |
|
|
|
14 |
A" |
557 |
551 |
14.17 |
|
|
|
15 |
A" |
176 |
174 |
19.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9251.6 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 9156.3 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 PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.035 |
|
|
|
2 |
C |
0.325 |
|
|
|
3 |
O |
-0.211 |
|
|
|
4 |
O |
-0.276 |
|
|
|
5 |
O |
-0.327 |
|
|
|
6 |
H |
0.140 |
|
|
|
7 |
H |
0.314 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.283 |
-1.791 |
0.000 |
1.813 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.282 |
0.117 |
0.000 |
y |
0.117 |
-34.283 |
0.000 |
z |
0.000 |
0.000 |
-25.978 |
|
Traceless |
| x | y | z |
x |
4.849 |
0.117 |
0.000 |
y |
0.117 |
-8.653 |
0.000 |
z |
0.000 |
0.000 |
3.805 |
|
Polar |
3z2-r2 | 7.609 |
x2-y2 | 9.001 |
xy | 0.117 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.193 |
-0.503 |
0.000 |
y |
-0.503 |
5.713 |
0.000 |
z |
0.000 |
0.000 |
2.620 |
<r2> (average value of r
2) Å
2
<r2> |
99.494 |
(<r2>)1/2 |
9.975 |