Vibrational Frequencies calculated at PBEPBE/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' |
3504 |
3468 |
34.72 |
|
|
|
2 |
A' |
2894 |
2864 |
66.93 |
|
|
|
3 |
A' |
2843 |
2813 |
93.08 |
|
|
|
4 |
A' |
1741 |
1723 |
141.34 |
|
|
|
5 |
A' |
1441 |
1426 |
38.28 |
|
|
|
6 |
A' |
1409 |
1394 |
67.79 |
|
|
|
7 |
A' |
1348 |
1334 |
27.12 |
|
|
|
8 |
A' |
1266 |
1253 |
38.41 |
|
|
|
9 |
A' |
1108 |
1096 |
80.74 |
|
|
|
10 |
A' |
848 |
840 |
49.87 |
|
|
|
11 |
A' |
752 |
744 |
5.96 |
|
|
|
12 |
A' |
291 |
288 |
24.80 |
|
|
|
13 |
A" |
2901 |
2871 |
31.15 |
|
|
|
14 |
A" |
1201 |
1189 |
4.64 |
|
|
|
15 |
A" |
1062 |
1051 |
0.16 |
|
|
|
16 |
A" |
684 |
677 |
0.09 |
|
|
|
17 |
A" |
413 |
409 |
88.88 |
|
|
|
18 |
A" |
199 |
197 |
8.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12952.4 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12817.7 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.232 |
|
|
|
2 |
C |
0.030 |
|
|
|
3 |
O |
-0.522 |
|
|
|
4 |
O |
-0.263 |
|
|
|
5 |
H |
0.378 |
|
|
|
6 |
H |
0.220 |
|
|
|
7 |
H |
0.220 |
|
|
|
8 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.893 |
1.174 |
0.000 |
2.227 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.422 |
4.040 |
0.000 |
y |
4.040 |
-26.090 |
0.000 |
z |
0.000 |
0.000 |
-23.214 |
|
Traceless |
| x | y | z |
x |
0.231 |
4.040 |
0.000 |
y |
4.040 |
-2.273 |
0.000 |
z |
0.000 |
0.000 |
2.042 |
|
Polar |
3z2-r2 | 4.084 |
x2-y2 | 1.669 |
xy | 4.040 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.993 |
0.165 |
0.000 |
y |
0.165 |
5.332 |
0.000 |
z |
0.000 |
0.000 |
3.067 |
<r2> (average value of r
2) Å
2
<r2> |
73.363 |
(<r2>)1/2 |
8.565 |