Vibrational Frequencies calculated at B3LYPultrafine/TZVP
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' |
3260 |
3141 |
2.96 |
|
|
|
2 |
A' |
3146 |
3031 |
6.33 |
|
|
|
3 |
A' |
3144 |
3029 |
3.46 |
|
|
|
4 |
A' |
3035 |
2924 |
3.97 |
|
|
|
5 |
A' |
1581 |
1523 |
73.23 |
|
|
|
6 |
A' |
1479 |
1425 |
13.23 |
|
|
|
7 |
A' |
1461 |
1407 |
32.28 |
|
|
|
8 |
A' |
1397 |
1346 |
29.54 |
|
|
|
9 |
A' |
1269 |
1223 |
58.92 |
|
|
|
10 |
A' |
1069 |
1030 |
5.37 |
|
|
|
11 |
A' |
929 |
895 |
5.16 |
|
|
|
12 |
A' |
817 |
787 |
3.20 |
|
|
|
13 |
A' |
532 |
512 |
13.05 |
|
|
|
14 |
A' |
391 |
377 |
2.25 |
|
|
|
15 |
A" |
3090 |
2977 |
10.75 |
|
|
|
16 |
A" |
1481 |
1427 |
10.80 |
|
|
|
17 |
A" |
1029 |
991 |
4.61 |
|
|
|
18 |
A" |
756 |
728 |
34.05 |
|
|
|
19 |
A" |
510 |
491 |
1.04 |
|
|
|
20 |
A" |
360 |
347 |
0.07 |
|
|
|
21 |
A" |
15 |
14 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15374.4 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 14811.7 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 B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.177 |
|
|
|
2 |
O |
-0.269 |
|
|
|
3 |
C |
-0.211 |
|
|
|
4 |
C |
-0.397 |
|
|
|
5 |
H |
0.147 |
|
|
|
6 |
H |
0.141 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.131 |
|
|
|
9 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.471 |
-2.778 |
0.000 |
3.144 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.834 |
-1.759 |
0.000 |
y |
-1.759 |
-27.265 |
0.000 |
z |
0.000 |
0.000 |
-24.818 |
|
Traceless |
| x | y | z |
x |
3.208 |
-1.759 |
0.000 |
y |
-1.759 |
-3.439 |
0.000 |
z |
0.000 |
0.000 |
0.231 |
|
Polar |
3z2-r2 | 0.462 |
x2-y2 | 4.432 |
xy | -1.759 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.628 |
0.334 |
0.000 |
y |
0.334 |
6.306 |
0.000 |
z |
0.000 |
0.000 |
4.034 |
<r2> (average value of r
2) Å
2
<r2> |
76.880 |
(<r2>)1/2 |
8.768 |