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S1C2
Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ-PP
Geometric Data calculated at MP2=FULL/cc-pVTZ-PP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2=FULL/cc-pVTZ-PP
| hartrees |
Energy at 0K | -454.929733 |
Energy at 298.15K | |
HF Energy | -454.502947 |
Nuclear repulsion energy | 60.132864 |
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/cc-pVTZ-PP
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 |
3264 |
3264 |
4.76 |
112.88 |
0.10 |
0.19 |
2 |
A1 |
1435 |
1435 |
19.16 |
0.73 |
0.57 |
0.73 |
3 |
A1 |
747 |
747 |
17.58 |
6.43 |
0.15 |
0.26 |
4 |
B1 |
144 |
144 |
68.48 |
0.01 |
0.75 |
0.86 |
5 |
B2 |
3400 |
3400 |
1.91 |
48.24 |
0.75 |
0.86 |
6 |
B2 |
957 |
957 |
1.24 |
2.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4973.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4973.8 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=FULL/cc-pVTZ-PP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.466 |
Br2 |
0.000 |
0.000 |
0.364 |
H3 |
0.000 |
0.944 |
-1.967 |
H4 |
0.000 |
-0.944 |
-1.967 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8296 | 1.0683 | 1.0683 |
Br2 | 1.8296 | | 2.5143 | 2.5143 | H3 | 1.0683 | 2.5143 | | 1.8872 | H4 | 1.0683 | 2.5143 | 1.8872 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.961 |
|
Br2 |
C1 |
H4 |
117.961 |
H3 |
C1 |
H4 |
124.079 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability