Jump to
S1C2
Energy calculated at MP2/3-21G*
| hartrees |
Energy at 0K | -953.316769 |
Energy at 298.15K | |
HF Energy | -952.979565 |
Nuclear repulsion energy | 125.058072 |
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 MP2/3-21G*
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 |
3331 |
3169 |
0.38 |
|
|
|
2 |
A1 |
743 |
707 |
12.60 |
|
|
|
3 |
A1 |
319 |
304 |
0.57 |
|
|
|
4 |
B1 |
393i |
374i |
67.54 |
|
|
|
5 |
B2 |
1322 |
1257 |
45.88 |
|
|
|
6 |
B2 |
909 |
864 |
148.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3115.5 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2963.8 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 MP2/3-21G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.680 |
H2 |
0.000 |
0.000 |
1.755 |
Cl3 |
0.000 |
1.483 |
-0.172 |
Cl4 |
0.000 |
-1.483 |
-0.172 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.0758 | 1.7097 | 1.7097 |
H2 | 1.0758 | | 2.4314 | 2.4314 | Cl3 | 1.7097 | 2.4314 | | 2.9657 | Cl4 | 1.7097 | 2.4314 | 2.9657 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
119.853 |
|
Cl3 |
C1 |
Cl4 |
120.294 |
Cl4 |
C1 |
H2 |
119.853 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/3-21G*
| hartrees |
Energy at 0K | -953.317634 |
Energy at 298.15K | -953.318443 |
HF Energy | -952.979981 |
Nuclear repulsion energy | 124.753562 |
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 MP2/3-21G*
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' |
3291 |
3131 |
1.23 |
|
|
|
2 |
A' |
756 |
720 |
21.75 |
|
|
|
3 |
A' |
499 |
475 |
27.11 |
|
|
|
4 |
A' |
314 |
299 |
0.66 |
|
|
|
5 |
A" |
1327 |
1262 |
38.19 |
|
|
|
6 |
A" |
871 |
829 |
168.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3529.3 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3357.4 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 MP2/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.012 |
0.704 |
0.000 |
H2 |
-0.468 |
1.671 |
0.000 |
Cl3 |
0.012 |
-0.173 |
1.481 |
Cl4 |
0.012 |
-0.173 |
-1.481 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 | | 1.0791 | 1.7212 | 1.7212 |
H2 | 1.0791 | | 2.4131 | 2.4131 | Cl3 | 1.7212 | 2.4131 | | 2.9618 | Cl4 | 1.7212 | 2.4131 | 2.9618 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
117.164 |
|
Cl3 |
C1 |
Cl4 |
118.726 |
Cl4 |
C1 |
H2 |
117.164 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability