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' |
3284 |
3159 |
3.98 |
|
|
|
2 |
A' |
3172 |
3051 |
3.06 |
|
|
|
3 |
A' |
3160 |
3040 |
5.61 |
|
|
|
4 |
A' |
3055 |
2939 |
3.00 |
|
|
|
5 |
A' |
1538 |
1479 |
6.48 |
|
|
|
6 |
A' |
1516 |
1459 |
17.82 |
|
|
|
7 |
A' |
1454 |
1399 |
13.05 |
|
|
|
8 |
A' |
1434 |
1380 |
43.39 |
|
|
|
9 |
A' |
1259 |
1211 |
51.84 |
|
|
|
10 |
A' |
1076 |
1035 |
3.67 |
|
|
|
11 |
A' |
952 |
916 |
5.70 |
|
|
|
12 |
A' |
805 |
775 |
3.81 |
|
|
|
13 |
A' |
504 |
485 |
11.89 |
|
|
|
14 |
A' |
396 |
381 |
1.84 |
|
|
|
15 |
A" |
3110 |
2992 |
10.82 |
|
|
|
16 |
A" |
1550 |
1491 |
11.53 |
|
|
|
17 |
A" |
1072 |
1031 |
8.95 |
|
|
|
18 |
A" |
804 |
773 |
36.61 |
|
|
|
19 |
A" |
531 |
511 |
3.42 |
|
|
|
20 |
A" |
430 |
414 |
0.05 |
|
|
|
21 |
A" |
67 |
64 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15584.4 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 14992.2 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 |
0.338 |
|
|
|
2 |
O |
-0.430 |
|
|
|
3 |
C |
-0.349 |
|
|
|
4 |
C |
-0.627 |
|
|
|
5 |
H |
0.223 |
|
|
|
6 |
H |
0.199 |
|
|
|
7 |
H |
0.224 |
|
|
|
8 |
H |
0.211 |
|
|
|
9 |
H |
0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.436 |
-2.328 |
0.000 |
2.735 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.581 |
-1.656 |
0.000 |
y |
-1.656 |
-26.140 |
0.000 |
z |
0.000 |
0.000 |
-24.489 |
|
Traceless |
| x | y | z |
x |
2.733 |
-1.656 |
0.000 |
y |
-1.656 |
-2.605 |
0.000 |
z |
0.000 |
0.000 |
-0.128 |
|
Polar |
3z2-r2 | -0.256 |
x2-y2 | 3.559 |
xy | -1.656 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.541 |
0.297 |
0.000 |
y |
0.297 |
5.165 |
0.000 |
z |
0.000 |
0.000 |
2.653 |
<r2> (average value of r
2) Å
2
<r2> |
77.172 |
(<r2>)1/2 |
8.785 |