Vibrational Frequencies calculated at PBE1PBE/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 |
A' |
3174 |
3048 |
18.05 |
42.69 |
0.45 |
0.62 |
2 |
A' |
3154 |
3029 |
19.47 |
87.54 |
0.74 |
0.85 |
3 |
A' |
3129 |
3006 |
0.34 |
128.69 |
0.51 |
0.67 |
4 |
A' |
3072 |
2951 |
12.60 |
198.71 |
0.02 |
0.04 |
5 |
A' |
1567 |
1505 |
15.05 |
2.14 |
0.66 |
0.79 |
6 |
A' |
1554 |
1492 |
10.84 |
32.29 |
0.75 |
0.86 |
7 |
A' |
1469 |
1410 |
13.24 |
3.22 |
0.53 |
0.69 |
8 |
A' |
1318 |
1265 |
32.19 |
7.77 |
0.72 |
0.84 |
9 |
A' |
1219 |
1171 |
21.18 |
1.37 |
0.74 |
0.85 |
10 |
A' |
1119 |
1075 |
20.96 |
6.40 |
0.55 |
0.71 |
11 |
A' |
903 |
867 |
10.13 |
7.91 |
0.64 |
0.78 |
12 |
A' |
624 |
599 |
29.77 |
16.92 |
0.28 |
0.44 |
13 |
A' |
429 |
412 |
2.01 |
1.42 |
0.18 |
0.30 |
14 |
A' |
347 |
333 |
2.21 |
1.30 |
0.56 |
0.72 |
15 |
A' |
279 |
268 |
0.13 |
0.03 |
0.61 |
0.76 |
16 |
A" |
3167 |
3042 |
8.40 |
34.21 |
0.75 |
0.86 |
17 |
A" |
3146 |
3021 |
2.01 |
13.50 |
0.75 |
0.86 |
18 |
A" |
3068 |
2947 |
7.55 |
2.19 |
0.75 |
0.86 |
19 |
A" |
1545 |
1484 |
1.11 |
30.36 |
0.75 |
0.86 |
20 |
A" |
1539 |
1478 |
5.15 |
8.13 |
0.75 |
0.86 |
21 |
A" |
1452 |
1394 |
22.19 |
6.33 |
0.75 |
0.86 |
22 |
A" |
1385 |
1330 |
1.85 |
4.43 |
0.75 |
0.86 |
23 |
A" |
1162 |
1116 |
4.96 |
3.87 |
0.75 |
0.86 |
24 |
A" |
991 |
952 |
2.66 |
0.66 |
0.75 |
0.86 |
25 |
A" |
978 |
940 |
1.45 |
1.81 |
0.75 |
0.86 |
26 |
A" |
332 |
318 |
1.54 |
1.66 |
0.75 |
0.86 |
27 |
A" |
253 |
243 |
0.04 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 21186.0 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 20347.0 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.061 |
|
|
|
2 |
C |
-0.398 |
|
|
|
3 |
C |
-0.610 |
|
|
|
4 |
C |
-0.610 |
|
|
|
5 |
H |
0.274 |
|
|
|
6 |
H |
0.225 |
|
|
|
7 |
H |
0.225 |
|
|
|
8 |
H |
0.240 |
|
|
|
9 |
H |
0.240 |
|
|
|
10 |
H |
0.237 |
|
|
|
11 |
H |
0.237 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.841 |
-1.523 |
0.000 |
2.389 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.841 |
0.742 |
0.000 |
y |
0.742 |
-33.687 |
0.000 |
z |
0.000 |
0.000 |
-32.334 |
|
Traceless |
| x | y | z |
x |
0.170 |
0.742 |
0.000 |
y |
0.742 |
-1.100 |
0.000 |
z |
0.000 |
0.000 |
0.930 |
|
Polar |
3z2-r2 | 1.860 |
x2-y2 | 0.846 |
xy | 0.742 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.187 |
-1.201 |
0.000 |
y |
-1.201 |
6.030 |
0.000 |
z |
0.000 |
0.000 |
5.557 |
<r2> (average value of r
2) Å
2
<r2> |
120.113 |
(<r2>)1/2 |
10.960 |