Vibrational Frequencies calculated at B3LYP/cc-pVDZ
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' |
3640 |
3531 |
66.15 |
|
|
|
2 |
A' |
2959 |
2871 |
68.48 |
|
|
|
3 |
A' |
2918 |
2830 |
70.16 |
|
|
|
4 |
A' |
1806 |
1752 |
145.02 |
|
|
|
5 |
A' |
1463 |
1420 |
46.17 |
|
|
|
6 |
A' |
1436 |
1393 |
43.16 |
|
|
|
7 |
A' |
1375 |
1334 |
24.06 |
|
|
|
8 |
A' |
1299 |
1260 |
34.40 |
|
|
|
9 |
A' |
1140 |
1106 |
78.25 |
|
|
|
10 |
A' |
875 |
849 |
48.11 |
|
|
|
11 |
A' |
767 |
744 |
8.93 |
|
|
|
12 |
A' |
294 |
285 |
24.84 |
|
|
|
13 |
A" |
2970 |
2881 |
34.29 |
|
|
|
14 |
A" |
1235 |
1198 |
2.25 |
|
|
|
15 |
A" |
1098 |
1065 |
0.07 |
|
|
|
16 |
A" |
723 |
701 |
0.20 |
|
|
|
17 |
A" |
426 |
413 |
73.77 |
|
|
|
18 |
A" |
218 |
211 |
3.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13321.2 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 12921.6 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.139 |
|
|
|
2 |
C |
0.114 |
|
|
|
3 |
O |
-0.257 |
|
|
|
4 |
O |
-0.203 |
|
|
|
5 |
H |
0.141 |
|
|
|
6 |
H |
0.032 |
|
|
|
7 |
H |
0.032 |
|
|
|
8 |
H |
0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.817 |
1.216 |
0.000 |
2.186 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.969 |
3.681 |
0.000 |
y |
3.681 |
-25.760 |
0.000 |
z |
0.000 |
0.000 |
-22.844 |
|
Traceless |
| x | y | z |
x |
0.333 |
3.681 |
0.000 |
y |
3.681 |
-2.353 |
0.000 |
z |
0.000 |
0.000 |
2.020 |
|
Polar |
3z2-r2 | 4.040 |
x2-y2 | 1.790 |
xy | 3.681 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.636 |
0.241 |
0.000 |
y |
0.241 |
4.964 |
0.000 |
z |
0.000 |
0.000 |
2.917 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |