Vibrational Frequencies calculated at PBEPBEultrafine/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 |
A1 |
3185 |
3156 |
3.54 |
|
|
|
2 |
A1 |
3175 |
3146 |
0.11 |
|
|
|
3 |
A1 |
3142 |
3113 |
2.59 |
|
|
|
4 |
A1 |
1569 |
1555 |
32.28 |
|
|
|
5 |
A1 |
1420 |
1407 |
15.12 |
|
|
|
6 |
A1 |
1114 |
1104 |
13.52 |
|
|
|
7 |
A1 |
1075 |
1065 |
23.96 |
|
|
|
8 |
A1 |
1007 |
998 |
5.08 |
|
|
|
9 |
A1 |
666 |
660 |
2.04 |
|
|
|
10 |
A1 |
375 |
372 |
5.19 |
|
|
|
11 |
A1 |
177 |
176 |
0.73 |
|
|
|
12 |
A2 |
903 |
895 |
0.00 |
|
|
|
13 |
A2 |
530 |
525 |
0.00 |
|
|
|
14 |
A2 |
202 |
200 |
0.00 |
|
|
|
15 |
B1 |
978 |
969 |
1.36 |
|
|
|
16 |
B1 |
892 |
884 |
22.65 |
|
|
|
17 |
B1 |
777 |
770 |
40.17 |
|
|
|
18 |
B1 |
691 |
685 |
37.30 |
|
|
|
19 |
B1 |
440 |
436 |
7.17 |
|
|
|
20 |
B1 |
163 |
161 |
0.09 |
|
|
|
21 |
B2 |
3169 |
3140 |
0.11 |
|
|
|
22 |
B2 |
1556 |
1542 |
83.93 |
|
|
|
23 |
B2 |
1466 |
1453 |
70.97 |
|
|
|
24 |
B2 |
1326 |
1314 |
0.63 |
|
|
|
25 |
B2 |
1300 |
1288 |
3.62 |
|
|
|
26 |
B2 |
1194 |
1183 |
0.36 |
|
|
|
27 |
B2 |
1078 |
1068 |
21.95 |
|
|
|
28 |
B2 |
747 |
740 |
93.44 |
|
|
|
29 |
B2 |
416 |
412 |
10.37 |
|
|
|
30 |
B2 |
334 |
331 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17533.1 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 17373.5 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 PBEPBEultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.183 |
|
|
|
2 |
C |
-0.163 |
|
|
|
3 |
C |
-0.163 |
|
|
|
4 |
C |
-0.281 |
|
|
|
5 |
C |
-0.281 |
|
|
|
6 |
C |
-0.129 |
|
|
|
7 |
Cl |
0.128 |
|
|
|
8 |
Cl |
0.128 |
|
|
|
9 |
H |
0.224 |
|
|
|
10 |
H |
0.234 |
|
|
|
11 |
H |
0.234 |
|
|
|
12 |
H |
0.253 |
|
|
|
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 |
2.134 |
2.134 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.874 |
0.000 |
0.000 |
y |
0.000 |
-63.770 |
0.000 |
z |
0.000 |
0.000 |
-52.574 |
|
Traceless |
| x | y | z |
x |
-5.702 |
0.000 |
0.000 |
y |
0.000 |
-5.546 |
0.000 |
z |
0.000 |
0.000 |
11.248 |
|
Polar |
3z2-r2 | 22.497 |
x2-y2 | -0.104 |
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 |
3.109 |
0.000 |
0.000 |
y |
0.000 |
16.987 |
0.000 |
z |
0.000 |
0.000 |
12.550 |
<r2> (average value of r
2) Å
2
<r2> |
445.122 |
(<r2>)1/2 |
21.098 |