Vibrational Frequencies calculated at BLYP/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' |
3051 |
3045 |
23.22 |
|
|
|
2 |
A' |
3039 |
3033 |
9.39 |
|
|
|
3 |
A' |
3035 |
3029 |
0.56 |
|
|
|
4 |
A' |
2946 |
2941 |
40.42 |
|
|
|
5 |
A' |
1981 |
1977 |
39.28 |
|
|
|
6 |
A' |
1440 |
1437 |
2.89 |
|
|
|
7 |
A' |
1413 |
1410 |
8.51 |
|
|
|
8 |
A' |
1340 |
1337 |
3.32 |
|
|
|
9 |
A' |
1314 |
1311 |
8.49 |
|
|
|
10 |
A' |
1117 |
1115 |
0.32 |
|
|
|
11 |
A' |
1046 |
1044 |
2.98 |
|
|
|
12 |
A' |
849 |
848 |
12.82 |
|
|
|
13 |
A' |
840 |
838 |
39.85 |
|
|
|
14 |
A' |
536 |
535 |
9.08 |
|
|
|
15 |
A' |
198 |
198 |
1.84 |
|
|
|
16 |
A" |
3111 |
3105 |
4.31 |
|
|
|
17 |
A" |
2994 |
2988 |
20.39 |
|
|
|
18 |
A" |
1415 |
1412 |
5.36 |
|
|
|
19 |
A" |
1013 |
1011 |
1.61 |
|
|
|
20 |
A" |
974 |
973 |
0.80 |
|
|
|
21 |
A" |
859 |
857 |
16.48 |
|
|
|
22 |
A" |
517 |
516 |
4.48 |
|
|
|
23 |
A" |
289 |
288 |
7.65 |
|
|
|
24 |
A" |
155 |
155 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17735.5 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 17701.8 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 BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.205 |
|
|
|
2 |
C |
-0.512 |
|
|
|
3 |
C |
1.295 |
|
|
|
4 |
C |
0.891 |
|
|
|
5 |
H |
-0.567 |
|
|
|
6 |
H |
-0.567 |
|
|
|
7 |
H |
-0.788 |
|
|
|
8 |
H |
-0.435 |
|
|
|
9 |
H |
-0.261 |
|
|
|
10 |
H |
-0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.055 |
-0.465 |
0.000 |
0.468 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.689 |
-1.654 |
0.000 |
y |
-1.654 |
-24.169 |
0.000 |
z |
0.000 |
0.000 |
-26.226 |
|
Traceless |
| x | y | z |
x |
-0.491 |
-1.654 |
0.000 |
y |
-1.654 |
1.788 |
0.000 |
z |
0.000 |
0.000 |
-1.297 |
|
Polar |
3z2-r2 | -2.594 |
x2-y2 | -1.520 |
xy | -1.654 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.626 |
-2.304 |
0.000 |
y |
-2.304 |
12.004 |
0.000 |
z |
0.000 |
0.000 |
6.121 |
<r2> (average value of r
2) Å
2
<r2> |
100.990 |
(<r2>)1/2 |
10.049 |