Vibrational Frequencies calculated at B3LYPultrafine/aug-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' |
3473 |
3370 |
54.13 |
|
|
|
2 |
A' |
3155 |
3061 |
6.79 |
|
|
|
3 |
A' |
3036 |
2946 |
0.93 |
|
|
|
4 |
A' |
2195 |
2130 |
49.22 |
|
|
|
5 |
A' |
1740 |
1689 |
210.28 |
|
|
|
6 |
A' |
1434 |
1392 |
16.49 |
|
|
|
7 |
A' |
1366 |
1326 |
39.97 |
|
|
|
8 |
A' |
1208 |
1172 |
143.37 |
|
|
|
9 |
A' |
975 |
946 |
28.21 |
|
|
|
10 |
A' |
746 |
724 |
14.32 |
|
|
|
11 |
A' |
634 |
615 |
46.87 |
|
|
|
12 |
A' |
592 |
574 |
7.85 |
|
|
|
13 |
A' |
435 |
422 |
2.75 |
|
|
|
14 |
A' |
166 |
161 |
5.20 |
|
|
|
15 |
A" |
3102 |
3010 |
4.11 |
|
|
|
16 |
A" |
1442 |
1399 |
9.14 |
|
|
|
17 |
A" |
1026 |
996 |
5.48 |
|
|
|
18 |
A" |
675 |
655 |
35.99 |
|
|
|
19 |
A" |
591 |
573 |
2.40 |
|
|
|
20 |
A" |
206 |
200 |
1.48 |
|
|
|
21 |
A" |
124 |
120 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14159.4 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 13740.3 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.737 |
|
|
|
2 |
C |
0.250 |
|
|
|
3 |
O |
-0.532 |
|
|
|
4 |
C |
-0.384 |
|
|
|
5 |
C |
1.186 |
|
|
|
6 |
H |
-0.287 |
|
|
|
7 |
H |
-0.126 |
|
|
|
8 |
H |
-0.126 |
|
|
|
9 |
H |
-0.718 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.131 |
-2.310 |
0.000 |
3.143 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.805 |
5.181 |
0.000 |
y |
5.181 |
-26.830 |
0.000 |
z |
0.000 |
0.000 |
-29.459 |
|
Traceless |
| x | y | z |
x |
-1.661 |
5.181 |
0.000 |
y |
5.181 |
2.802 |
0.000 |
z |
0.000 |
0.000 |
-1.141 |
|
Polar |
3z2-r2 | -2.283 |
x2-y2 | -2.975 |
xy | 5.181 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.426 |
0.858 |
0.000 |
y |
0.858 |
10.441 |
0.000 |
z |
0.000 |
0.000 |
5.317 |
<r2> (average value of r
2) Å
2
<r2> |
118.221 |
(<r2>)1/2 |
10.873 |