Vibrational Frequencies calculated at B3LYP/TZVP
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' |
3294 |
3180 |
0.31 |
|
|
|
2 |
A' |
3275 |
3162 |
0.72 |
|
|
|
3 |
A' |
3254 |
3142 |
1.64 |
|
|
|
4 |
A' |
1601 |
1545 |
18.96 |
|
|
|
5 |
A' |
1507 |
1455 |
66.37 |
|
|
|
6 |
A' |
1401 |
1353 |
17.79 |
|
|
|
7 |
A' |
1250 |
1206 |
6.78 |
|
|
|
8 |
A' |
1190 |
1149 |
48.09 |
|
|
|
9 |
A' |
1136 |
1097 |
13.09 |
|
|
|
10 |
A' |
1080 |
1043 |
20.92 |
|
|
|
11 |
A' |
1027 |
991 |
25.23 |
|
|
|
12 |
A' |
935 |
903 |
30.23 |
|
|
|
13 |
A' |
902 |
870 |
1.53 |
|
|
|
14 |
A' |
487 |
470 |
6.47 |
|
|
|
15 |
A' |
313 |
302 |
0.56 |
|
|
|
16 |
A" |
863 |
833 |
0.00 |
|
|
|
17 |
A" |
807 |
779 |
21.82 |
|
|
|
18 |
A" |
734 |
708 |
64.72 |
|
|
|
19 |
A" |
627 |
605 |
4.67 |
|
|
|
20 |
A" |
602 |
581 |
4.29 |
|
|
|
21 |
A" |
222 |
215 |
2.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13252.3 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 12793.8 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.044 |
|
|
|
2 |
C |
-0.042 |
|
|
|
3 |
C |
-0.153 |
|
|
|
4 |
C |
-0.044 |
|
|
|
5 |
O |
-0.112 |
|
|
|
6 |
Cl |
-0.040 |
|
|
|
7 |
H |
0.153 |
|
|
|
8 |
H |
0.140 |
|
|
|
9 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.307 |
-1.156 |
0.000 |
1.745 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.178 |
-0.150 |
0.000 |
y |
-0.150 |
-36.534 |
0.000 |
z |
0.000 |
0.000 |
-43.542 |
|
Traceless |
| x | y | z |
x |
0.859 |
-0.150 |
0.000 |
y |
-0.150 |
4.826 |
0.000 |
z |
0.000 |
0.000 |
-5.686 |
|
Polar |
3z2-r2 | -11.371 |
x2-y2 | -2.645 |
xy | -0.150 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.677 |
-1.195 |
0.000 |
y |
-1.195 |
10.875 |
0.000 |
z |
0.000 |
0.000 |
4.940 |
<r2> (average value of r
2) Å
2
<r2> |
180.685 |
(<r2>)1/2 |
13.442 |