Vibrational Frequencies calculated at SVWN/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' |
3026 |
2997 |
1.06 |
|
|
|
2 |
A' |
3011 |
2983 |
28.42 |
|
|
|
3 |
A' |
1935 |
1917 |
443.53 |
|
|
|
4 |
A' |
1467 |
1453 |
0.15 |
|
|
|
5 |
A' |
1394 |
1380 |
21.50 |
|
|
|
6 |
A' |
1304 |
1291 |
18.69 |
|
|
|
7 |
A' |
1176 |
1165 |
31.45 |
|
|
|
8 |
A' |
1101 |
1091 |
147.51 |
|
|
|
9 |
A' |
1030 |
1020 |
3.62 |
|
|
|
10 |
A' |
953 |
944 |
73.24 |
|
|
|
11 |
A' |
898 |
889 |
1.10 |
|
|
|
12 |
A' |
750 |
743 |
0.55 |
|
|
|
13 |
A' |
488 |
483 |
3.78 |
|
|
|
14 |
A" |
3089 |
3059 |
4.11 |
|
|
|
15 |
A" |
3070 |
3041 |
9.77 |
|
|
|
16 |
A" |
1163 |
1152 |
0.01 |
|
|
|
17 |
A" |
1131 |
1120 |
0.40 |
|
|
|
18 |
A" |
1029 |
1019 |
3.20 |
|
|
|
19 |
A" |
780 |
772 |
3.89 |
|
|
|
20 |
A" |
502 |
497 |
1.11 |
|
|
|
21 |
A" |
187 |
185 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14741.8 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 14600.3 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 SVWN/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.214 |
|
|
|
2 |
C |
0.350 |
|
|
|
3 |
O |
-0.253 |
|
|
|
4 |
C |
-0.683 |
|
|
|
5 |
H |
0.287 |
|
|
|
6 |
H |
0.287 |
|
|
|
7 |
C |
-0.283 |
|
|
|
8 |
H |
0.255 |
|
|
|
9 |
H |
0.255 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.002 |
-3.528 |
0.000 |
4.056 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.498 |
0.032 |
0.000 |
y |
0.032 |
-31.699 |
0.000 |
z |
0.000 |
0.000 |
-26.936 |
|
Traceless |
| x | y | z |
x |
-0.181 |
0.032 |
0.000 |
y |
0.032 |
-3.482 |
0.000 |
z |
0.000 |
0.000 |
3.663 |
|
Polar |
3z2-r2 | 7.325 |
x2-y2 | 2.201 |
xy | 0.032 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.989 |
0.103 |
0.000 |
y |
0.103 |
6.851 |
0.000 |
z |
0.000 |
0.000 |
4.160 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |