Jump to
S1C2
Energy calculated at MP2=FULL/6-31G*
| hartrees |
Energy at 0K | -2609.116939 |
Energy at 298.15K | -2609.120920 |
HF Energy | -2608.866710 |
Nuclear repulsion energy | 80.405597 |
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/6-31G*
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' |
3260 |
3072 |
6.10 |
|
|
|
2 |
A' |
1457 |
1372 |
23.94 |
|
|
|
3 |
A' |
713 |
671 |
22.79 |
|
|
|
4 |
A' |
425 |
400 |
60.88 |
|
|
|
5 |
A" |
3414 |
3217 |
0.13 |
|
|
|
6 |
A" |
975 |
919 |
1.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5121.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4825.5 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/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.008 |
1.494 |
0.000 |
Br2 |
-0.008 |
-0.369 |
0.000 |
H3 |
0.174 |
1.979 |
0.946 |
H4 |
0.174 |
1.979 |
-0.946 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8631 | 1.0786 | 1.0786 |
Br2 | 1.8631 | | 2.5385 | 2.5385 | H3 | 1.0786 | 2.5385 | | 1.8915 | H4 | 1.0786 | 2.5385 | 1.8915 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
116.757 |
|
Br2 |
C1 |
H4 |
116.757 |
H3 |
C1 |
H4 |
122.524 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31G*
| hartrees |
Energy at 0K | -2609.116766 |
Energy at 298.15K | |
HF Energy | -2608.866408 |
Nuclear repulsion energy | 80.522544 |
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/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3275 |
3085 |
3.72 |
100.13 |
0.12 |
0.22 |
2 |
A1 |
1455 |
1371 |
25.80 |
2.60 |
0.65 |
0.79 |
3 |
A1 |
717 |
676 |
20.06 |
6.62 |
0.22 |
0.36 |
4 |
B1 |
314i |
296i |
80.92 |
0.76 |
0.75 |
0.86 |
5 |
B2 |
3434 |
3235 |
0.78 |
52.56 |
0.75 |
0.86 |
6 |
B2 |
963 |
907 |
1.52 |
4.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4764.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4489.1 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/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.489 |
Br2 |
0.000 |
0.000 |
0.369 |
H3 |
0.000 |
0.952 |
-1.993 |
H4 |
0.000 |
-0.952 |
-1.993 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8582 | 1.0771 | 1.0771 |
Br2 | 1.8582 | | 2.5467 | 2.5467 | H3 | 1.0771 | 2.5467 | | 1.9038 | H4 | 1.0771 | 2.5467 | 1.9038 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.897 |
|
Br2 |
C1 |
H4 |
117.897 |
H3 |
C1 |
H4 |
124.205 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability