Jump to
S1C2
Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP
| hartrees |
Energy at 0K | -686.157748 |
Energy at 298.15K | |
HF Energy | -685.775073 |
Nuclear repulsion energy | 194.621223 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULLultrafine/Def2TZVPP
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' |
3689 |
3689 |
83.34 |
|
|
|
2 |
A' |
1182 |
1182 |
64.27 |
|
|
|
3 |
A' |
1058 |
1058 |
48.53 |
|
|
|
4 |
A' |
613 |
613 |
199.21 |
|
|
|
5 |
A' |
531 |
531 |
53.47 |
|
|
|
6 |
A' |
414 |
414 |
1.71 |
|
|
|
7 |
A" |
1213 |
1213 |
246.24 |
|
|
|
8 |
A" |
400 |
400 |
28.10 |
|
|
|
9 |
A" |
91i |
91i |
64.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4504.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4504.8 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.
Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.356 |
0.126 |
0.000 |
O2 |
-0.203 |
-1.490 |
0.000 |
H3 |
-1.172 |
-1.399 |
0.000 |
O4 |
-0.203 |
0.698 |
1.204 |
O5 |
-0.203 |
0.698 |
-1.204 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.7102 | 2.1588 | 1.4453 | 1.4453 |
O2 | 1.7102 | | 0.9736 | 2.4976 | 2.4976 | H3 | 2.1588 | 0.9736 | | 2.6048 | 2.6048 | O4 | 1.4453 | 2.4976 | 2.6048 | | 2.4077 | O5 | 1.4453 | 2.4976 | 2.6048 | 2.4077 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
34.101 |
|
O2 |
Cl1 |
O3 |
25.988 |
O2 |
Cl1 |
O4 |
104.338 |
|
O3 |
Cl1 |
O4 |
90.330 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP
| hartrees |
Energy at 0K | -686.157829 |
Energy at 298.15K | |
HF Energy | -685.775000 |
Nuclear repulsion energy | 194.685015 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULLultrafine/Def2TZVPP
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 |
3700 |
3700 |
93.02 |
|
|
|
2 |
A |
1230 |
1230 |
205.55 |
|
|
|
3 |
A |
1169 |
1169 |
100.80 |
|
|
|
4 |
A |
1054 |
1054 |
50.38 |
|
|
|
5 |
A |
622 |
622 |
195.37 |
|
|
|
6 |
A |
536 |
536 |
52.82 |
|
|
|
7 |
A |
417 |
417 |
2.46 |
|
|
|
8 |
A |
370 |
370 |
9.90 |
|
|
|
9 |
A |
95 |
95 |
86.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4595.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4595.9 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.
Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
-0.170 |
0.014 |
-0.339 |
O2 |
1.446 |
-0.389 |
0.060 |
H3 |
1.621 |
0.164 |
0.841 |
O4 |
-0.320 |
1.333 |
0.245 |
O5 |
-0.967 |
-0.994 |
0.312 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.7133 | 2.1502 | 1.4500 | 1.4400 |
O2 | 1.7133 | | 0.9726 | 2.4735 | 2.5006 | H3 | 2.1502 | 0.9726 | | 2.3427 | 2.8836 | O4 | 1.4500 | 2.4735 | 2.3427 | | 2.4155 | O5 | 1.4400 | 2.5006 | 2.8836 | 2.4155 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
33.867 |
|
O2 |
Cl1 |
O3 |
26.167 |
O2 |
Cl1 |
O4 |
102.558 |
|
O3 |
Cl1 |
O4 |
78.552 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.861 |
|
|
|
2 |
O |
-0.316 |
|
|
|
3 |
H |
0.207 |
|
|
|
4 |
O |
-0.394 |
|
|
|
5 |
O |
-0.357 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.011 |
0.463 |
-0.408 |
1.185 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.114 |
0.889 |
3.293 |
y |
0.889 |
-32.656 |
0.438 |
z |
3.293 |
0.438 |
-26.691 |
|
Traceless |
| x | y | z |
x |
0.560 |
0.889 |
3.293 |
y |
0.889 |
-4.754 |
0.438 |
z |
3.293 |
0.438 |
4.194 |
|
Polar |
3z2-r2 | 8.387 |
x2-y2 | 3.543 |
xy | 0.889 |
xz | 3.293 |
yz | 0.438 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.028 |
0.095 |
0.077 |
y |
0.095 |
4.749 |
0.083 |
z |
0.077 |
0.083 |
3.080 |
<r2> (average value of r
2) Å
2
<r2> |
73.868 |
(<r2>)1/2 |
8.595 |