Jump to
S1C2
Energy calculated at B3LYP/6-31G**
| hartrees |
Energy at 0K | -686.182592 |
Energy at 298.15K | -686.184955 |
HF Energy | -686.182592 |
Nuclear repulsion energy | 189.377303 |
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 B3LYP/6-31G**
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' |
3687 |
3542 |
68.96 |
|
|
|
2 |
A' |
1173 |
1127 |
56.97 |
|
|
|
3 |
A' |
997 |
958 |
51.58 |
|
|
|
4 |
A' |
600 |
576 |
180.00 |
|
|
|
5 |
A' |
490 |
471 |
25.63 |
|
|
|
6 |
A' |
375 |
360 |
7.11 |
|
|
|
7 |
A" |
1142 |
1097 |
198.48 |
|
|
|
8 |
A" |
366 |
351 |
45.35 |
|
|
|
9 |
A" |
52 |
50 |
63.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4440.6 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 4266.6 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 B3LYP/6-31G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.359 |
0.132 |
0.000 |
O2 |
-0.205 |
-1.532 |
0.000 |
H3 |
-1.180 |
-1.446 |
0.000 |
O4 |
-0.205 |
0.716 |
1.244 |
O5 |
-0.205 |
0.716 |
-1.244 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.7569 | 2.2039 | 1.4857 | 1.4857 |
O2 | 1.7569 | | 0.9789 | 2.5699 | 2.5699 | H3 | 2.2039 | 0.9789 | | 2.6787 | 2.6787 | O4 | 1.4857 | 2.5699 | 2.6787 | | 2.4883 | O5 | 1.4857 | 2.5699 | 2.6787 | 2.4883 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
34.028 |
|
O2 |
Cl1 |
O3 |
25.569 |
O2 |
Cl1 |
O4 |
104.539 |
|
O3 |
Cl1 |
O4 |
90.969 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.211 |
|
|
|
2 |
O |
-0.556 |
|
|
|
3 |
H |
0.340 |
|
|
|
4 |
O |
-0.497 |
|
|
|
5 |
O |
-0.497 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.111 |
-0.987 |
0.000 |
0.993 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.567 |
3.286 |
0.000 |
y |
3.286 |
-30.497 |
0.000 |
z |
0.000 |
0.000 |
-32.780 |
|
Traceless |
| x | y | z |
x |
7.071 |
3.286 |
0.000 |
y |
3.286 |
-1.824 |
0.000 |
z |
0.000 |
0.000 |
-5.248 |
|
Polar |
3z2-r2 | -10.495 |
x2-y2 | 5.930 |
xy | 3.286 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.724 |
0.319 |
0.000 |
y |
0.319 |
4.563 |
0.000 |
z |
0.000 |
0.000 |
4.262 |
<r2> (average value of r
2) Å
2
<r2> |
77.024 |
(<r2>)1/2 |
8.776 |
Jump to
S1C1
Energy calculated at B3LYP/6-31G**
| hartrees |
Energy at 0K | -686.182606 |
Energy at 298.15K | |
HF Energy | -686.182606 |
Nuclear repulsion energy | 189.375228 |
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 B3LYP/6-31G**
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 |
3686 |
3542 |
68.83 |
|
|
|
2 |
A |
1174 |
1128 |
56.93 |
|
|
|
3 |
A |
1143 |
1098 |
198.49 |
|
|
|
4 |
A |
998 |
959 |
51.65 |
|
|
|
5 |
A |
600 |
576 |
179.84 |
|
|
|
6 |
A |
491 |
471 |
25.63 |
|
|
|
7 |
A |
376 |
361 |
7.06 |
|
|
|
8 |
A |
366 |
351 |
44.85 |
|
|
|
9 |
A |
39 |
37 |
64.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4435.6 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 4261.7 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 B3LYP/6-31G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
-0.169 |
-0.000 |
-0.343 |
O2 |
1.546 |
0.000 |
0.041 |
H3 |
1.562 |
-0.000 |
1.020 |
O4 |
-0.691 |
1.244 |
0.280 |
O5 |
-0.690 |
-1.244 |
0.280 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.7575 | 2.2037 | 1.4855 | 1.4855 |
O2 | 1.7575 | | 0.9789 | 2.5701 | 2.5700 | H3 | 2.2037 | 0.9789 | | 2.6782 | 2.6778 | O4 | 1.4855 | 2.5701 | 2.6782 | | 2.4881 | O5 | 1.4855 | 2.5700 | 2.6778 | 2.4881 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
34.025 |
|
O2 |
Cl1 |
O3 |
25.579 |
O2 |
Cl1 |
O4 |
104.524 |
|
O3 |
Cl1 |
O4 |
90.956 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.211 |
|
|
|
2 |
O |
-0.556 |
|
|
|
3 |
H |
0.339 |
|
|
|
4 |
O |
-0.497 |
|
|
|
5 |
O |
-0.497 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.964 |
-0.000 |
-0.216 |
0.988 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.744 |
-0.000 |
3.836 |
y |
-0.000 |
-32.778 |
-0.000 |
z |
3.836 |
-0.000 |
-25.326 |
|
Traceless |
| x | y | z |
x |
-0.692 |
-0.000 |
3.836 |
y |
-0.000 |
-5.242 |
-0.000 |
z |
3.836 |
-0.000 |
5.934 |
|
Polar |
3z2-r2 | 11.869 |
x2-y2 | 3.034 |
xy | -0.000 |
xz | 3.836 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.611 |
0.000 |
0.118 |
y |
0.000 |
4.262 |
-0.000 |
z |
0.118 |
-0.000 |
2.678 |
<r2> (average value of r
2) Å
2
<r2> |
77.027 |
(<r2>)1/2 |
8.777 |