Vibrational Frequencies calculated at PBEPBE/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' |
3188 |
3169 |
10.90 |
|
|
|
2 |
A' |
3084 |
3065 |
26.63 |
|
|
|
3 |
A' |
3080 |
3061 |
14.96 |
|
|
|
4 |
A' |
3062 |
3043 |
6.45 |
|
|
|
5 |
A' |
3045 |
3026 |
11.76 |
|
|
|
6 |
A' |
2933 |
2915 |
34.08 |
|
|
|
7 |
A' |
1501 |
1491 |
2.02 |
|
|
|
8 |
A' |
1450 |
1441 |
7.92 |
|
|
|
9 |
A' |
1401 |
1393 |
15.78 |
|
|
|
10 |
A' |
1333 |
1324 |
2.32 |
|
|
|
11 |
A' |
1288 |
1280 |
1.96 |
|
|
|
12 |
A' |
1242 |
1234 |
2.67 |
|
|
|
13 |
A' |
1200 |
1193 |
1.50 |
|
|
|
14 |
A' |
1117 |
1111 |
1.03 |
|
|
|
15 |
A' |
949 |
943 |
4.72 |
|
|
|
16 |
A' |
861 |
856 |
7.74 |
|
|
|
17 |
A' |
493 |
489 |
0.76 |
|
|
|
18 |
A' |
279 |
278 |
0.22 |
|
|
|
19 |
A" |
2979 |
2961 |
16.60 |
|
|
|
20 |
A" |
1389 |
1380 |
6.59 |
|
|
|
21 |
A" |
974 |
968 |
6.70 |
|
|
|
22 |
A" |
950 |
945 |
19.74 |
|
|
|
23 |
A" |
778 |
774 |
49.33 |
|
|
|
24 |
A" |
713 |
709 |
0.02 |
|
|
|
25 |
A" |
524 |
521 |
6.44 |
|
|
|
26 |
A" |
213 |
212 |
1.72 |
|
|
|
27 |
A" |
148 |
147 |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20086.5 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 19964.0 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 PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.448 |
|
|
|
2 |
C |
1.505 |
|
|
|
3 |
C |
0.806 |
|
|
|
4 |
C |
0.265 |
|
|
|
5 |
H |
-0.536 |
|
|
|
6 |
H |
-0.524 |
|
|
|
7 |
H |
-0.792 |
|
|
|
8 |
H |
-0.724 |
|
|
|
9 |
H |
-0.281 |
|
|
|
10 |
H |
-0.084 |
|
|
|
11 |
H |
-0.084 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.418 |
0.506 |
0.000 |
0.656 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.235 |
0.277 |
0.000 |
y |
0.277 |
-24.799 |
0.000 |
z |
0.000 |
0.000 |
-28.900 |
|
Traceless |
| x | y | z |
x |
1.614 |
0.277 |
0.000 |
y |
0.277 |
2.269 |
0.000 |
z |
0.000 |
0.000 |
-3.883 |
|
Polar |
3z2-r2 | -7.765 |
x2-y2 | -0.437 |
xy | 0.277 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.563 |
-2.686 |
0.000 |
y |
-2.686 |
10.727 |
0.000 |
z |
0.000 |
0.000 |
6.175 |
<r2> (average value of r
2) Å
2
<r2> |
105.305 |
(<r2>)1/2 |
10.262 |