Vibrational Frequencies calculated at HF/daug-cc-pVTZ
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' |
3441 |
3113 |
1.23 |
|
|
|
2 |
A' |
3435 |
3107 |
0.61 |
|
|
|
3 |
A' |
3409 |
3084 |
0.81 |
|
|
|
4 |
A' |
1755 |
1588 |
18.08 |
|
|
|
5 |
A' |
1672 |
1513 |
14.62 |
|
|
|
6 |
A' |
1512 |
1367 |
5.22 |
|
|
|
7 |
A' |
1367 |
1237 |
2.03 |
|
|
|
8 |
A' |
1309 |
1184 |
56.21 |
|
|
|
9 |
A' |
1287 |
1164 |
9.75 |
|
|
|
10 |
A' |
1166 |
1055 |
37.52 |
|
|
|
11 |
A' |
1128 |
1020 |
25.78 |
|
|
|
12 |
A' |
1020 |
923 |
29.76 |
|
|
|
13 |
A' |
952 |
861 |
33.23 |
|
|
|
14 |
A' |
511 |
462 |
2.06 |
|
|
|
15 |
A' |
314 |
284 |
1.12 |
|
|
|
16 |
A" |
1010 |
914 |
0.56 |
|
|
|
17 |
A" |
937 |
848 |
44.06 |
|
|
|
18 |
A" |
853 |
771 |
29.92 |
|
|
|
19 |
A" |
685 |
620 |
0.67 |
|
|
|
20 |
A" |
651 |
589 |
32.31 |
|
|
|
21 |
A" |
273 |
247 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14343.7 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 12975.3 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.146 |
|
|
|
2 |
C |
1.111 |
|
|
|
3 |
C |
-0.765 |
|
|
|
4 |
C |
-0.958 |
|
|
|
5 |
O |
-0.507 |
|
|
|
6 |
Cl |
-0.589 |
|
|
|
7 |
H |
1.095 |
|
|
|
8 |
H |
0.522 |
|
|
|
9 |
H |
1.237 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.425 |
-1.189 |
0.000 |
1.262 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.779 |
-2.534 |
0.000 |
y |
-2.534 |
-41.286 |
0.000 |
z |
0.000 |
0.000 |
-43.673 |
|
Traceless |
| x | y | z |
x |
5.700 |
-2.534 |
0.000 |
y |
-2.534 |
-1.060 |
0.000 |
z |
0.000 |
0.000 |
-4.640 |
|
Polar |
3z2-r2 | -9.281 |
x2-y2 | 4.507 |
xy | -2.534 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.917 |
-0.012 |
0.000 |
y |
-0.012 |
11.085 |
0.000 |
z |
0.000 |
0.000 |
6.068 |
<r2> (average value of r
2) Å
2
<r2> |
182.311 |
(<r2>)1/2 |
13.502 |