Vibrational Frequencies calculated at PBEPBE/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3419 |
3124 |
0.28 |
|
|
|
2 |
A1 |
3418 |
3123 |
45.19 |
|
|
|
3 |
A1 |
3395 |
3101 |
1.70 |
|
|
|
4 |
A1 |
1659 |
1515 |
28.10 |
|
|
|
5 |
A1 |
1483 |
1355 |
17.15 |
|
|
|
6 |
A1 |
1207 |
1102 |
20.58 |
|
|
|
7 |
A1 |
1122 |
1025 |
1.30 |
|
|
|
8 |
A1 |
1017 |
929 |
3.71 |
|
|
|
9 |
A1 |
682 |
623 |
1.35 |
|
|
|
10 |
A1 |
402 |
367 |
2.87 |
|
|
|
11 |
A1 |
184 |
168 |
1.66 |
|
|
|
12 |
A2 |
919 |
839 |
0.00 |
|
|
|
13 |
A2 |
521 |
476 |
0.00 |
|
|
|
14 |
A2 |
204 |
186 |
0.00 |
|
|
|
15 |
B1 |
1000 |
914 |
0.20 |
|
|
|
16 |
B1 |
885 |
809 |
11.28 |
|
|
|
17 |
B1 |
790 |
721 |
34.22 |
|
|
|
18 |
B1 |
683 |
624 |
3.62 |
|
|
|
19 |
B1 |
432 |
394 |
0.84 |
|
|
|
20 |
B1 |
164 |
150 |
0.48 |
|
|
|
21 |
B2 |
3412 |
3118 |
28.53 |
|
|
|
22 |
B2 |
1664 |
1520 |
62.48 |
|
|
|
23 |
B2 |
1537 |
1405 |
85.30 |
|
|
|
24 |
B2 |
1358 |
1241 |
0.51 |
|
|
|
25 |
B2 |
1313 |
1200 |
3.24 |
|
|
|
26 |
B2 |
1210 |
1105 |
0.01 |
|
|
|
27 |
B2 |
1126 |
1029 |
28.64 |
|
|
|
28 |
B2 |
829 |
758 |
52.26 |
|
|
|
29 |
B2 |
428 |
391 |
3.19 |
|
|
|
30 |
B2 |
343 |
313 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18402.0 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 16812.1 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.071 |
|
|
|
2 |
C |
-0.077 |
|
|
|
3 |
C |
-0.077 |
|
|
|
4 |
C |
0.029 |
|
|
|
5 |
C |
0.029 |
|
|
|
6 |
C |
-0.075 |
|
|
|
7 |
Cl |
-0.099 |
|
|
|
8 |
Cl |
-0.099 |
|
|
|
9 |
H |
0.103 |
|
|
|
10 |
H |
0.109 |
|
|
|
11 |
H |
0.109 |
|
|
|
12 |
H |
0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.054 |
2.054 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-56.844 |
0.000 |
0.000 |
y |
0.000 |
-61.988 |
0.000 |
z |
0.000 |
0.000 |
-50.622 |
|
Traceless |
| x | y | z |
x |
-0.539 |
0.000 |
0.000 |
y |
0.000 |
-8.255 |
0.000 |
z |
0.000 |
0.000 |
8.794 |
|
Polar |
3z2-r2 | 17.587 |
x2-y2 | 5.144 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.120 |
0.000 |
0.000 |
y |
0.000 |
11.902 |
0.000 |
z |
0.000 |
0.000 |
8.607 |
<r2> (average value of r
2) Å
2
<r2> |
446.081 |
(<r2>)1/2 |
21.121 |