Vibrational Frequencies calculated at B3LYP/3-21G*
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' |
3267 |
3143 |
0.87 |
|
|
|
2 |
A' |
3188 |
3067 |
13.25 |
|
|
|
3 |
A' |
3052 |
2937 |
70.70 |
|
|
|
4 |
A' |
2384 |
2293 |
241.26 |
|
|
|
5 |
A' |
1676 |
1612 |
280.14 |
|
|
|
6 |
A' |
1631 |
1569 |
93.07 |
|
|
|
7 |
A' |
1487 |
1430 |
69.04 |
|
|
|
8 |
A' |
1399 |
1346 |
15.47 |
|
|
|
9 |
A' |
1308 |
1258 |
80.01 |
|
|
|
10 |
A' |
1275 |
1226 |
110.52 |
|
|
|
11 |
A' |
1126 |
1084 |
9.62 |
|
|
|
12 |
A' |
1027 |
988 |
29.03 |
|
|
|
13 |
A' |
911 |
876 |
2.97 |
|
|
|
14 |
A' |
550 |
529 |
16.25 |
|
|
|
15 |
A' |
346 |
333 |
7.95 |
|
|
|
16 |
A" |
1135 |
1092 |
158.80 |
|
|
|
17 |
A" |
1057 |
1017 |
0.13 |
|
|
|
18 |
A" |
1029 |
990 |
20.96 |
|
|
|
19 |
A" |
818 |
787 |
36.18 |
|
|
|
20 |
A" |
441 |
424 |
14.72 |
|
|
|
21 |
A" |
351 |
337 |
1.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14728.8 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 14169.1 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 B3LYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.383 |
|
|
|
2 |
C |
0.227 |
|
|
|
3 |
C |
0.187 |
|
|
|
4 |
O |
-0.498 |
|
|
|
5 |
O |
-0.548 |
|
|
|
6 |
H |
0.385 |
|
|
|
7 |
H |
0.198 |
|
|
|
8 |
H |
0.200 |
|
|
|
9 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.289 |
2.597 |
0.000 |
2.613 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.672 |
0.126 |
0.000 |
y |
0.126 |
-28.484 |
0.000 |
z |
0.000 |
0.000 |
-29.916 |
|
Traceless |
| x | y | z |
x |
0.528 |
0.126 |
0.000 |
y |
0.126 |
0.810 |
0.000 |
z |
0.000 |
0.000 |
-1.338 |
|
Polar |
3z2-r2 | -2.677 |
x2-y2 | -0.188 |
xy | 0.126 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.150 |
0.231 |
0.000 |
y |
0.231 |
5.742 |
0.000 |
z |
0.000 |
0.000 |
1.650 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |