Vibrational Frequencies calculated at PBEPBE/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' |
3212 |
3062 |
4.58 |
|
|
|
2 |
A' |
3101 |
2957 |
6.67 |
|
|
|
3 |
A' |
3094 |
2950 |
2.16 |
|
|
|
4 |
A' |
2985 |
2846 |
2.01 |
|
|
|
5 |
A' |
1496 |
1427 |
6.15 |
|
|
|
6 |
A' |
1466 |
1398 |
21.21 |
|
|
|
7 |
A' |
1432 |
1366 |
27.21 |
|
|
|
8 |
A' |
1379 |
1315 |
38.37 |
|
|
|
9 |
A' |
1229 |
1171 |
54.24 |
|
|
|
10 |
A' |
1043 |
994 |
2.43 |
|
|
|
11 |
A' |
920 |
877 |
4.46 |
|
|
|
12 |
A' |
788 |
752 |
5.28 |
|
|
|
13 |
A' |
486 |
463 |
10.10 |
|
|
|
14 |
A' |
383 |
365 |
1.92 |
|
|
|
15 |
A" |
3049 |
2907 |
8.42 |
|
|
|
16 |
A" |
1499 |
1430 |
12.87 |
|
|
|
17 |
A" |
1026 |
978 |
10.41 |
|
|
|
18 |
A" |
762 |
727 |
34.53 |
|
|
|
19 |
A" |
504 |
480 |
6.76 |
|
|
|
20 |
A" |
362 |
345 |
0.36 |
|
|
|
21 |
A" |
71 |
67 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15143.0 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 14438.9 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 PBEPBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.309 |
|
|
|
2 |
O |
-0.402 |
|
|
|
3 |
C |
-0.364 |
|
|
|
4 |
C |
-0.669 |
|
|
|
5 |
H |
0.232 |
|
|
|
6 |
H |
0.208 |
|
|
|
7 |
H |
0.236 |
|
|
|
8 |
H |
0.225 |
|
|
|
9 |
H |
0.225 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.326 |
-2.309 |
0.000 |
2.663 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.444 |
-1.490 |
0.000 |
y |
-1.490 |
-26.010 |
0.000 |
z |
0.000 |
0.000 |
-24.572 |
|
Traceless |
| x | y | z |
x |
2.847 |
-1.490 |
0.000 |
y |
-1.490 |
-2.502 |
0.000 |
z |
0.000 |
0.000 |
-0.345 |
|
Polar |
3z2-r2 | -0.690 |
x2-y2 | 3.566 |
xy | -1.490 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.732 |
0.252 |
0.000 |
y |
0.252 |
5.366 |
0.000 |
z |
0.000 |
0.000 |
2.722 |
<r2> (average value of r
2) Å
2
<r2> |
77.844 |
(<r2>)1/2 |
8.823 |