Jump to
S1C2
Energy calculated at MP2=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -498.913008 |
Energy at 298.15K | -498.913700 |
HF Energy | -498.516099 |
Nuclear repulsion energy | 45.761984 |
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/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' |
3271 |
3112 |
6.42 |
|
|
|
2 |
A' |
1442 |
1372 |
11.17 |
|
|
|
3 |
A' |
879 |
836 |
34.00 |
|
|
|
4 |
A' |
93 |
88 |
68.13 |
|
|
|
5 |
A" |
3383 |
3219 |
1.07 |
|
|
|
6 |
A" |
1007 |
958 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5037.4 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 4792.6 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 MP2=FULL/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.007 |
1.112 |
0.000 |
Cl2 |
-0.007 |
-0.581 |
0.000 |
H3 |
0.081 |
1.604 |
0.944 |
H4 |
0.081 |
1.604 |
-0.944 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.6934 | 1.0679 | 1.0679 |
Cl2 | 1.6934 | | 2.3819 | 2.3819 | H3 | 1.0679 | 2.3819 | | 1.8878 | H4 | 1.0679 | 2.3819 | 1.8878 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.421 |
|
Br2 |
C1 |
H4 |
117.421 |
H3 |
C1 |
H4 |
124.218 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -498.913007 |
Energy at 298.15K | |
HF Energy | -498.516080 |
Nuclear repulsion energy | 45.769313 |
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/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 |
A1 |
3272 |
3113 |
6.34 |
|
|
|
2 |
A1 |
1441 |
1371 |
11.16 |
|
|
|
3 |
A1 |
880 |
837 |
33.92 |
|
|
|
4 |
B1 |
72i |
69i |
68.99 |
|
|
|
5 |
B2 |
3385 |
3220 |
1.15 |
|
|
|
6 |
B2 |
1007 |
958 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4956.0 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 4715.1 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 MP2=FULL/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.111 |
Cl2 |
0.000 |
0.000 |
0.581 |
H3 |
0.000 |
0.945 |
-1.608 |
H4 |
0.000 |
-0.945 |
-1.608 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.6928 | 1.0677 | 1.0677 |
Cl2 | 1.6928 | | 2.3846 | 2.3846 | H3 | 1.0677 | 2.3846 | | 1.8906 | H4 | 1.0677 | 2.3846 | 1.8906 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.705 |
|
Br2 |
C1 |
H4 |
117.705 |
H3 |
C1 |
H4 |
124.590 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability