Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
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' |
3124 |
3021 |
24.65 |
|
|
|
2 |
A' |
3091 |
2989 |
3.60 |
|
|
|
3 |
A' |
3074 |
2973 |
23.12 |
|
|
|
4 |
A' |
3050 |
2949 |
8.30 |
|
|
|
5 |
A' |
1862 |
1801 |
339.00 |
|
|
|
6 |
A' |
1500 |
1451 |
1.05 |
|
|
|
7 |
A' |
1446 |
1398 |
1.09 |
|
|
|
8 |
A' |
1238 |
1197 |
4.11 |
|
|
|
9 |
A' |
1222 |
1182 |
0.28 |
|
|
|
10 |
A' |
1096 |
1060 |
0.09 |
|
|
|
11 |
A' |
965 |
933 |
2.38 |
|
|
|
12 |
A' |
837 |
810 |
4.13 |
|
|
|
13 |
A' |
739 |
714 |
3.11 |
|
|
|
14 |
A' |
673 |
651 |
0.88 |
|
|
|
15 |
A' |
406 |
393 |
1.52 |
|
|
|
16 |
A' |
36 |
35 |
4.15 |
|
|
|
17 |
A" |
3097 |
2995 |
1.16 |
|
|
|
18 |
A" |
3046 |
2946 |
14.52 |
|
|
|
19 |
A" |
1431 |
1383 |
21.47 |
|
|
|
20 |
A" |
1272 |
1230 |
5.80 |
|
|
|
21 |
A" |
1226 |
1185 |
0.24 |
|
|
|
22 |
A" |
1187 |
1148 |
1.17 |
|
|
|
23 |
A" |
1080 |
1044 |
79.00 |
|
|
|
24 |
A" |
947 |
916 |
0.07 |
|
|
|
25 |
A" |
915 |
885 |
0.29 |
|
|
|
26 |
A" |
626 |
605 |
0.03 |
|
|
|
27 |
A" |
460 |
445 |
3.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19822.9 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 19168.7 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 B3LYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.689 |
|
|
|
2 |
C |
0.392 |
|
|
|
3 |
C |
-0.139 |
|
|
|
4 |
C |
-0.139 |
|
|
|
5 |
C |
-0.387 |
|
|
|
6 |
H |
0.155 |
|
|
|
7 |
H |
0.156 |
|
|
|
8 |
H |
0.165 |
|
|
|
9 |
H |
0.165 |
|
|
|
10 |
H |
0.160 |
|
|
|
11 |
H |
0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.383 |
-3.052 |
0.000 |
3.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.934 |
-0.243 |
0.000 |
y |
-0.243 |
8.420 |
0.000 |
z |
0.000 |
0.000 |
7.839 |
<r2> (average value of r
2) Å
2
<r2> |
106.430 |
(<r2>)1/2 |
10.317 |