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S1C2
Vibrational Frequencies calculated at CCSD=FULL/6-31G*
Geometric Data calculated at CCSD=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD=FULL/6-31G*
| hartrees |
Energy at 0K | -2609.141511 |
Energy at 298.15K | |
HF Energy | -2608.866351 |
Nuclear repulsion energy | 80.125776 |
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 CCSD=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 |
3225 |
3063 |
4.56 |
|
|
|
2 |
A1 |
1431 |
1359 |
24.92 |
|
|
|
3 |
A1 |
697 |
662 |
16.38 |
|
|
|
4 |
B1 |
233i |
221i |
76.93 |
|
|
|
5 |
B2 |
3376 |
3206 |
0.02 |
|
|
|
6 |
B2 |
945 |
898 |
1.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4720.6 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 4483.6 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 CCSD=FULL/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.497 |
Br2 |
0.000 |
0.000 |
0.371 |
H3 |
0.000 |
0.955 |
-2.003 |
H4 |
0.000 |
-0.955 |
-2.003 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8679 | 1.0807 | 1.0807 |
Br2 | 1.8679 | | 2.5585 | 2.5585 | H3 | 1.0807 | 2.5585 | | 1.9101 | H4 | 1.0807 | 2.5585 | 1.9101 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.901 |
|
Br2 |
C1 |
H4 |
117.901 |
H3 |
C1 |
H4 |
124.198 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability