Vibrational Frequencies calculated at HF/6-31+G**
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' |
3474 |
3141 |
0.07 |
|
|
|
2 |
A' |
3447 |
3117 |
0.65 |
|
|
|
3 |
A' |
3427 |
3099 |
3.12 |
|
|
|
4 |
A' |
1767 |
1597 |
26.90 |
|
|
|
5 |
A' |
1667 |
1507 |
92.77 |
|
|
|
6 |
A' |
1533 |
1386 |
17.60 |
|
|
|
7 |
A' |
1363 |
1233 |
20.61 |
|
|
|
8 |
A' |
1311 |
1186 |
45.26 |
|
|
|
9 |
A' |
1233 |
1115 |
12.09 |
|
|
|
10 |
A' |
1185 |
1072 |
31.08 |
|
|
|
11 |
A' |
1096 |
991 |
21.55 |
|
|
|
12 |
A' |
1018 |
921 |
37.88 |
|
|
|
13 |
A' |
968 |
875 |
2.60 |
|
|
|
14 |
A' |
532 |
481 |
5.33 |
|
|
|
15 |
A' |
340 |
307 |
0.74 |
|
|
|
16 |
A" |
1008 |
911 |
0.24 |
|
|
|
17 |
A" |
931 |
842 |
17.34 |
|
|
|
18 |
A" |
847 |
766 |
90.06 |
|
|
|
19 |
A" |
701 |
634 |
3.50 |
|
|
|
20 |
A" |
653 |
590 |
10.47 |
|
|
|
21 |
A" |
251 |
227 |
3.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14375.6 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 12998.4 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.216 |
|
|
|
2 |
C |
-0.006 |
|
|
|
3 |
C |
-0.251 |
|
|
|
4 |
C |
0.050 |
|
|
|
5 |
O |
-0.307 |
|
|
|
6 |
Cl |
0.158 |
|
|
|
7 |
H |
0.197 |
|
|
|
8 |
H |
0.189 |
|
|
|
9 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.511 |
-1.354 |
0.000 |
2.029 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.300 |
-0.086 |
0.000 |
y |
-0.086 |
-36.654 |
0.000 |
z |
0.000 |
0.000 |
-44.154 |
|
Traceless |
| x | y | z |
x |
1.104 |
-0.086 |
0.000 |
y |
-0.086 |
5.073 |
0.000 |
z |
0.000 |
0.000 |
-6.177 |
|
Polar |
3z2-r2 | -12.354 |
x2-y2 | -2.646 |
xy | -0.086 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.634 |
-1.041 |
0.000 |
y |
-1.041 |
9.902 |
0.000 |
z |
0.000 |
0.000 |
5.180 |
<r2> (average value of r
2) Å
2
<r2> |
177.873 |
(<r2>)1/2 |
13.337 |