Vibrational Frequencies calculated at SVWN/6-31G**
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' |
3434 |
3378 |
91.98 |
|
|
|
2 |
A' |
2903 |
2856 |
91.12 |
|
|
|
3 |
A' |
2876 |
2829 |
8.28 |
|
|
|
4 |
A' |
1783 |
1754 |
122.03 |
|
|
|
5 |
A' |
1437 |
1413 |
79.23 |
|
|
|
6 |
A' |
1395 |
1372 |
39.29 |
|
|
|
7 |
A' |
1332 |
1310 |
37.24 |
|
|
|
8 |
A' |
1283 |
1262 |
29.95 |
|
|
|
9 |
A' |
1156 |
1137 |
104.89 |
|
|
|
10 |
A' |
893 |
878 |
38.32 |
|
|
|
11 |
A' |
778 |
765 |
4.41 |
|
|
|
12 |
A' |
323 |
318 |
29.16 |
|
|
|
13 |
A" |
2891 |
2844 |
19.24 |
|
|
|
14 |
A" |
1183 |
1164 |
6.09 |
|
|
|
15 |
A" |
1057 |
1039 |
0.20 |
|
|
|
16 |
A" |
678 |
667 |
0.02 |
|
|
|
17 |
A" |
563 |
554 |
77.00 |
|
|
|
18 |
A" |
251 |
247 |
1.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13106.7 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 12893.1 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 SVWN/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.079 |
|
|
|
2 |
C |
0.187 |
|
|
|
3 |
O |
-0.505 |
|
|
|
4 |
O |
-0.359 |
|
|
|
5 |
H |
0.328 |
|
|
|
6 |
H |
0.154 |
|
|
|
7 |
H |
0.154 |
|
|
|
8 |
H |
0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.062 |
1.238 |
0.000 |
2.405 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.986 |
3.526 |
0.000 |
y |
3.526 |
-25.325 |
0.000 |
z |
0.000 |
0.000 |
-22.951 |
|
Traceless |
| x | y | z |
x |
0.152 |
3.526 |
0.000 |
y |
3.526 |
-1.856 |
0.000 |
z |
0.000 |
0.000 |
1.704 |
|
Polar |
3z2-r2 | 3.408 |
x2-y2 | 1.338 |
xy | 3.526 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.784 |
0.144 |
0.000 |
y |
0.144 |
5.161 |
0.000 |
z |
0.000 |
0.000 |
2.926 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |