Jump to
S1C2
Energy calculated at MP2=FULL/6-311G*
| hartrees |
Energy at 0K | -685.251019 |
Energy at 298.15K | -685.253459 |
HF Energy | -684.363518 |
Nuclear repulsion energy | 191.474021 |
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 MP2=FULL/6-311G*
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' |
3681 |
3486 |
45.90 |
|
|
|
2 |
A' |
1190 |
1127 |
121.63 |
|
|
|
3 |
A' |
1104 |
1046 |
11.87 |
|
|
|
4 |
A' |
570 |
540 |
179.76 |
|
|
|
5 |
A' |
501 |
474 |
138.57 |
|
|
|
6 |
A' |
360 |
341 |
12.27 |
|
|
|
7 |
A" |
1276 |
1208 |
330.64 |
|
|
|
8 |
A" |
380 |
360 |
62.88 |
|
|
|
9 |
A" |
81 |
77 |
67.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4571.5 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 4329.7 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 MP2=FULL/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.357 |
0.144 |
0.000 |
O2 |
-0.204 |
-1.541 |
0.000 |
H3 |
-1.177 |
-1.489 |
0.000 |
O4 |
-0.204 |
0.710 |
1.215 |
O5 |
-0.204 |
0.710 |
-1.215 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.7758 | 2.2403 | 1.4534 | 1.4534 |
O2 | 1.7758 | | 0.9744 | 2.5584 | 2.5584 | H3 | 2.2403 | 0.9744 | | 2.6944 | 2.6944 | O4 | 1.4534 | 2.5584 | 2.6944 | | 2.4305 | O5 | 1.4534 | 2.5584 | 2.6944 | 2.4305 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
33.392 |
|
O2 |
Cl1 |
O3 |
24.798 |
O2 |
Cl1 |
O4 |
104.350 |
|
O3 |
Cl1 |
O4 |
91.133 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-311G*
| hartrees |
Energy at 0K | -685.251019 |
Energy at 298.15K | |
HF Energy | -684.363515 |
Nuclear repulsion energy | 191.474099 |
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 MP2=FULL/6-311G*
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 |
3681 |
3486 |
45.89 |
|
|
|
2 |
A |
1276 |
1208 |
330.63 |
|
|
|
3 |
A |
1190 |
1127 |
121.62 |
|
|
|
4 |
A |
1104 |
1046 |
11.87 |
|
|
|
5 |
A |
570 |
540 |
179.68 |
|
|
|
6 |
A |
501 |
474 |
138.63 |
|
|
|
7 |
A |
380 |
360 |
62.87 |
|
|
|
8 |
A |
360 |
341 |
12.28 |
|
|
|
9 |
A |
81 |
77 |
67.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4571.5 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 4329.7 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 MP2=FULL/6-311G*
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
-0.183 |
0.000 |
-0.339 |
O2 |
1.554 |
-0.001 |
0.032 |
H3 |
1.610 |
0.000 |
1.005 |
O4 |
-0.683 |
1.216 |
0.281 |
O5 |
-0.684 |
-1.215 |
0.281 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.7759 | 2.2403 | 1.4534 | 1.4534 |
O2 | 1.7759 | | 0.9744 | 2.5583 | 2.5584 | H3 | 2.2403 | 0.9744 | | 2.6940 | 2.6948 | O4 | 1.4534 | 2.5583 | 2.6940 | | 2.4305 | O5 | 1.4534 | 2.5584 | 2.6948 | 2.4305 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
33.390 |
|
O2 |
Cl1 |
O3 |
24.798 |
O2 |
Cl1 |
O4 |
104.345 |
|
O3 |
Cl1 |
O4 |
91.112 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability