Vibrational Frequencies calculated at B2PLYP/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' |
3501 |
3501 |
42.96 |
|
|
|
2 |
A' |
3183 |
3183 |
7.17 |
|
|
|
3 |
A' |
3080 |
3080 |
0.66 |
|
|
|
4 |
A' |
2178 |
2178 |
52.45 |
|
|
|
5 |
A' |
1669 |
1669 |
68.26 |
|
|
|
6 |
A' |
1535 |
1535 |
24.46 |
|
|
|
7 |
A' |
1456 |
1456 |
30.50 |
|
|
|
8 |
A' |
1204 |
1204 |
131.71 |
|
|
|
9 |
A' |
999 |
999 |
53.75 |
|
|
|
10 |
A' |
749 |
749 |
40.13 |
|
|
|
11 |
A' |
723 |
723 |
13.75 |
|
|
|
12 |
A' |
623 |
623 |
19.54 |
|
|
|
13 |
A' |
435 |
435 |
1.86 |
|
|
|
14 |
A' |
187 |
187 |
3.85 |
|
|
|
15 |
A" |
3141 |
3141 |
4.29 |
|
|
|
16 |
A" |
1558 |
1558 |
12.21 |
|
|
|
17 |
A" |
1100 |
1100 |
7.09 |
|
|
|
18 |
A" |
791 |
791 |
29.93 |
|
|
|
19 |
A" |
655 |
655 |
8.95 |
|
|
|
20 |
A" |
272 |
272 |
3.91 |
|
|
|
21 |
A" |
128 |
128 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14583.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14583.6 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.620 |
|
|
|
2 |
C |
0.328 |
|
|
|
3 |
O |
-0.388 |
|
|
|
4 |
C |
0.058 |
|
|
|
5 |
C |
-0.332 |
|
|
|
6 |
H |
0.226 |
|
|
|
7 |
H |
0.224 |
|
|
|
8 |
H |
0.224 |
|
|
|
9 |
H |
0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.767 |
-2.102 |
0.000 |
2.746 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.347 |
4.562 |
0.000 |
y |
4.562 |
-26.215 |
0.000 |
z |
0.000 |
0.000 |
-29.185 |
|
Traceless |
| x | y | z |
x |
-1.647 |
4.562 |
0.000 |
y |
4.562 |
3.051 |
0.000 |
z |
0.000 |
0.000 |
-1.404 |
|
Polar |
3z2-r2 | -2.808 |
x2-y2 | -3.132 |
xy | 4.562 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.694 |
0.906 |
0.000 |
y |
0.906 |
8.055 |
0.000 |
z |
0.000 |
0.000 |
2.830 |
<r2> (average value of r
2) Å
2
<r2> |
118.425 |
(<r2>)1/2 |
10.882 |