Jump to
S1C2
Energy calculated at MP4=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -958.109590 |
Energy at 298.15K | |
HF Energy | -957.447864 |
Nuclear repulsion energy | 126.149292 |
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 MP4=FULL/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 |
A1 |
3311 |
3188 |
|
|
|
|
2 |
A1 |
766 |
738 |
|
|
|
|
3 |
A1 |
313 |
301 |
|
|
|
|
4 |
B1 |
371i |
357i |
|
|
|
|
5 |
B2 |
1260 |
1213 |
|
|
|
|
6 |
B2 |
947 |
912 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3112.5 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 2997.0 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 MP4=FULL/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.671 |
H2 |
0.000 |
0.000 |
1.740 |
Cl3 |
0.000 |
1.471 |
-0.170 |
Cl4 |
0.000 |
-1.471 |
-0.170 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.0685 | 1.6940 | 1.6940 |
H2 | 1.0685 | | 2.4100 | 2.4100 | Cl3 | 1.6940 | 2.4100 | | 2.9414 | Cl4 | 1.6940 | 2.4100 | 2.9414 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
119.755 |
|
Cl3 |
C1 |
Cl4 |
120.490 |
Cl4 |
C1 |
H2 |
119.755 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -958.110336 |
Energy at 298.15K | -958.111148 |
HF Energy | -957.449406 |
Nuclear repulsion energy | 125.937925 |
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 MP4=FULL/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' |
3261 |
3140 |
|
|
|
|
2 |
A' |
772 |
743 |
|
|
|
|
3 |
A' |
485 |
467 |
|
|
|
|
4 |
A' |
306 |
295 |
|
|
|
|
5 |
A" |
1261 |
1214 |
|
|
|
|
6 |
A" |
917 |
883 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3500.6 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 3370.7 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 MP4=FULL/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.011 |
0.693 |
0.000 |
H2 |
-0.456 |
1.658 |
0.000 |
Cl3 |
0.011 |
-0.171 |
1.468 |
Cl4 |
0.011 |
-0.171 |
-1.468 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.0724 | 1.7035 | 1.7035 |
H2 | 1.0724 | | 2.3916 | 2.3916 | Cl3 | 1.7035 | 2.3916 | | 2.9363 | Cl4 | 1.7035 | 2.3916 | 2.9363 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
117.161 |
|
Cl3 |
C1 |
Cl4 |
119.048 |
Cl4 |
C1 |
H2 |
117.161 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability