Jump to
S1C2
Energy calculated at B1B95/aug-cc-pVTZ
| hartrees |
Energy at 0K | -686.331288 |
Energy at 298.15K | |
HF Energy | -686.331288 |
Nuclear repulsion energy | 195.063608 |
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 B1B95/aug-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' |
3725 |
3571 |
94.95 |
|
|
|
2 |
A' |
1197 |
1147 |
69.99 |
|
|
|
3 |
A' |
1062 |
1018 |
48.28 |
|
|
|
4 |
A' |
640 |
614 |
211.50 |
|
|
|
5 |
A' |
538 |
515 |
23.40 |
|
|
|
6 |
A' |
421 |
403 |
5.74 |
|
|
|
7 |
A" |
1209 |
1158 |
251.64 |
|
|
|
8 |
A" |
402 |
385 |
27.67 |
|
|
|
9 |
A" |
102i |
97i |
66.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4545.6 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 4357.0 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 B1B95/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.356 |
0.119 |
0.000 |
O2 |
-0.204 |
-1.475 |
0.000 |
H3 |
-1.171 |
-1.389 |
0.000 |
O4 |
-0.204 |
0.698 |
1.204 |
O5 |
-0.204 |
0.698 |
-1.204 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.6899 | 2.1465 | 1.4489 | 1.4489 |
O2 | 1.6899 | | 0.9708 | 2.4848 | 2.4848 | H3 | 2.1465 | 0.9708 | | 2.5967 | 2.5967 | O4 | 1.4489 | 2.4848 | 2.5967 | | 2.4084 | O5 | 1.4489 | 2.4848 | 2.5967 | 2.4084 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
34.383 |
|
O2 |
Cl1 |
O3 |
25.997 |
O2 |
Cl1 |
O4 |
104.416 |
|
O3 |
Cl1 |
O4 |
90.334 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.554 |
|
|
|
2 |
O |
-0.438 |
|
|
|
3 |
H |
0.219 |
|
|
|
4 |
O |
-0.668 |
|
|
|
5 |
O |
-0.668 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.070 |
-1.184 |
0.000 |
1.186 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.096 |
3.184 |
0.000 |
y |
3.184 |
-30.305 |
0.000 |
z |
0.000 |
0.000 |
-32.847 |
|
Traceless |
| x | y | z |
x |
6.480 |
3.184 |
0.000 |
y |
3.184 |
-1.333 |
0.000 |
z |
0.000 |
0.000 |
-5.147 |
|
Polar |
3z2-r2 | -10.293 |
x2-y2 | 5.209 |
xy | 3.184 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.832 |
0.223 |
0.000 |
y |
0.223 |
5.472 |
0.000 |
z |
0.000 |
0.000 |
5.236 |
<r2> (average value of r
2) Å
2
<r2> |
73.484 |
(<r2>)1/2 |
8.572 |
Jump to
S1C1
Energy calculated at B1B95/aug-cc-pVTZ
| hartrees |
Energy at 0K | -686.331481 |
Energy at 298.15K | |
HF Energy | -686.331481 |
Nuclear repulsion energy | 195.106150 |
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 B1B95/aug-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 |
3739 |
3584 |
106.82 |
|
|
|
2 |
A |
1234 |
1183 |
196.28 |
|
|
|
3 |
A |
1180 |
1131 |
121.99 |
|
|
|
4 |
A |
1058 |
1014 |
51.24 |
|
|
|
5 |
A |
652 |
625 |
200.22 |
|
|
|
6 |
A |
543 |
521 |
28.06 |
|
|
|
7 |
A |
424 |
406 |
3.66 |
|
|
|
8 |
A |
366 |
351 |
7.91 |
|
|
|
9 |
A |
138 |
132 |
88.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4666.8 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 4473.1 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 B1B95/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
-0.165 |
0.019 |
-0.341 |
O2 |
1.405 |
-0.473 |
0.070 |
H3 |
1.646 |
0.138 |
0.783 |
O4 |
-0.235 |
1.350 |
0.242 |
O5 |
-1.026 |
-0.935 |
0.314 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.6955 | 2.1349 | 1.4541 | 1.4425 |
O2 | 1.6955 | | 0.9698 | 2.4573 | 2.4861 | H3 | 2.1349 | 0.9698 | | 2.3015 | 2.9176 | O4 | 1.4541 | 2.4573 | 2.3015 | | 2.4187 | O5 | 1.4425 | 2.4861 | 2.9176 | 2.4187 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
34.176 |
|
O2 |
Cl1 |
O3 |
26.267 |
O2 |
Cl1 |
O4 |
102.285 |
|
O3 |
Cl1 |
O4 |
77.203 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.530 |
|
|
|
2 |
O |
-0.436 |
|
|
|
3 |
H |
0.225 |
|
|
|
4 |
O |
-0.672 |
|
|
|
5 |
O |
-0.647 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.314 |
0.414 |
-0.596 |
1.501 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.561 |
0.776 |
3.213 |
y |
0.776 |
-32.669 |
0.371 |
z |
3.213 |
0.371 |
-26.922 |
|
Traceless |
| x | y | z |
x |
1.234 |
0.776 |
3.213 |
y |
0.776 |
-4.927 |
0.371 |
z |
3.213 |
0.371 |
3.693 |
|
Polar |
3z2-r2 | 7.387 |
x2-y2 | 4.107 |
xy | 0.776 |
xz | 3.213 |
yz | 0.371 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.574 |
0.079 |
0.040 |
y |
0.079 |
5.238 |
0.035 |
z |
0.040 |
0.035 |
3.719 |
<r2> (average value of r
2) Å
2
<r2> |
73.435 |
(<r2>)1/2 |
8.569 |