Vibrational Frequencies calculated at B2PLYP/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' |
3489 |
3330 |
54.32 |
|
|
|
2 |
A' |
3179 |
3034 |
6.93 |
|
|
|
3 |
A' |
3065 |
2926 |
1.12 |
|
|
|
4 |
A' |
2166 |
2067 |
52.28 |
|
|
|
5 |
A' |
1731 |
1652 |
174.79 |
|
|
|
6 |
A' |
1482 |
1414 |
17.87 |
|
|
|
7 |
A' |
1408 |
1344 |
34.50 |
|
|
|
8 |
A' |
1219 |
1163 |
146.37 |
|
|
|
9 |
A' |
991 |
946 |
33.46 |
|
|
|
10 |
A' |
746 |
712 |
15.84 |
|
|
|
11 |
A' |
662 |
632 |
47.16 |
|
|
|
12 |
A' |
600 |
573 |
10.10 |
|
|
|
13 |
A' |
443 |
423 |
1.85 |
|
|
|
14 |
A' |
171 |
163 |
4.30 |
|
|
|
15 |
A" |
3133 |
2990 |
4.83 |
|
|
|
16 |
A" |
1484 |
1416 |
11.20 |
|
|
|
17 |
A" |
1052 |
1004 |
4.15 |
|
|
|
18 |
A" |
686 |
654 |
40.71 |
|
|
|
19 |
A" |
585 |
558 |
2.06 |
|
|
|
20 |
A" |
207 |
198 |
1.34 |
|
|
|
21 |
A" |
112 |
107 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14306.1 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 13653.8 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.349 |
|
|
|
2 |
C |
0.023 |
|
|
|
3 |
O |
-0.229 |
|
|
|
4 |
C |
-0.040 |
|
|
|
5 |
C |
-0.003 |
|
|
|
6 |
H |
0.148 |
|
|
|
7 |
H |
0.132 |
|
|
|
8 |
H |
0.132 |
|
|
|
9 |
H |
0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.053 |
-2.303 |
0.000 |
3.085 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.823 |
4.941 |
0.000 |
y |
4.941 |
-26.883 |
0.000 |
z |
0.000 |
0.000 |
-29.397 |
|
Traceless |
| x | y | z |
x |
-1.683 |
4.941 |
0.000 |
y |
4.941 |
2.727 |
0.000 |
z |
0.000 |
0.000 |
-1.044 |
|
Polar |
3z2-r2 | -2.087 |
x2-y2 | -2.940 |
xy | 4.941 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.180 |
0.755 |
0.000 |
y |
0.755 |
9.543 |
0.000 |
z |
0.000 |
0.000 |
4.299 |
<r2> (average value of r
2) Å
2
<r2> |
117.468 |
(<r2>)1/2 |
10.838 |