Vibrational Frequencies calculated at PBEPBE/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' |
3202 |
3173 |
0.55 |
|
|
|
2 |
A' |
3109 |
3081 |
1.18 |
|
|
|
3 |
A' |
3069 |
3041 |
15.37 |
|
|
|
4 |
A' |
2991 |
2964 |
15.90 |
|
|
|
5 |
A' |
2984 |
2956 |
4.56 |
|
|
|
6 |
A' |
1683 |
1667 |
42.54 |
|
|
|
7 |
A' |
1523 |
1509 |
6.62 |
|
|
|
8 |
A' |
1481 |
1468 |
17.36 |
|
|
|
9 |
A' |
1428 |
1415 |
4.92 |
|
|
|
10 |
A' |
1407 |
1394 |
11.37 |
|
|
|
11 |
A' |
1340 |
1328 |
4.44 |
|
|
|
12 |
A' |
1124 |
1114 |
83.22 |
|
|
|
13 |
A' |
1070 |
1060 |
1.98 |
|
|
|
14 |
A' |
996 |
987 |
1.82 |
|
|
|
15 |
A' |
846 |
839 |
10.29 |
|
|
|
16 |
A' |
623 |
617 |
38.06 |
|
|
|
17 |
A' |
403 |
400 |
6.07 |
|
|
|
18 |
A' |
336 |
333 |
3.80 |
|
|
|
19 |
A' |
235 |
233 |
0.75 |
|
|
|
20 |
A" |
3068 |
3040 |
20.46 |
|
|
|
21 |
A" |
3014 |
2987 |
2.20 |
|
|
|
22 |
A" |
1518 |
1504 |
10.30 |
|
|
|
23 |
A" |
1293 |
1281 |
0.00 |
|
|
|
24 |
A" |
1112 |
1102 |
1.31 |
|
|
|
25 |
A" |
885 |
877 |
65.48 |
|
|
|
26 |
A" |
807 |
800 |
2.53 |
|
|
|
27 |
A" |
679 |
673 |
0.40 |
|
|
|
28 |
A" |
415 |
411 |
8.99 |
|
|
|
29 |
A" |
248 |
246 |
0.08 |
|
|
|
30 |
A" |
97 |
97 |
0.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21492.9 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 21297.3 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.606 |
|
|
|
2 |
H |
0.218 |
|
|
|
3 |
H |
0.216 |
|
|
|
4 |
H |
0.216 |
|
|
|
5 |
C |
-0.446 |
|
|
|
6 |
H |
0.246 |
|
|
|
7 |
H |
0.246 |
|
|
|
8 |
C |
-0.379 |
|
|
|
9 |
H |
0.219 |
|
|
|
10 |
C |
-0.187 |
|
|
|
11 |
Cl |
0.030 |
|
|
|
12 |
H |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.477 |
-0.074 |
0.000 |
2.478 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.298 |
-0.323 |
0.000 |
y |
-0.323 |
-35.244 |
0.000 |
z |
0.000 |
0.000 |
-39.953 |
|
Traceless |
| x | y | z |
x |
-1.699 |
-0.323 |
0.000 |
y |
-0.323 |
4.381 |
0.000 |
z |
0.000 |
0.000 |
-2.682 |
|
Polar |
3z2-r2 | -5.364 |
x2-y2 | -4.054 |
xy | -0.323 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.507 |
0.490 |
0.000 |
y |
0.490 |
8.117 |
0.000 |
z |
0.000 |
0.000 |
4.183 |
<r2> (average value of r
2) Å
2
<r2> |
187.102 |
(<r2>)1/2 |
13.679 |