Jump to
S1C2
Energy calculated at CCD/3-21G*
| hartrees |
Energy at 0K | -496.394247 |
Energy at 298.15K | |
HF Energy | -496.163982 |
Nuclear repulsion energy | 44.827520 |
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 CCD/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' |
3190 |
3051 |
5.20 |
|
|
|
2 |
A' |
1482 |
1418 |
13.86 |
|
|
|
3 |
A' |
803 |
768 |
32.46 |
|
|
|
4 |
A' |
37 |
35 |
90.45 |
|
|
|
5 |
A" |
3337 |
3191 |
0.54 |
|
|
|
6 |
A" |
1034 |
989 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4940.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4725.9 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 CCD/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.000 |
1.133 |
0.000 |
Cl2 |
-0.000 |
-0.593 |
0.000 |
H3 |
0.000 |
1.641 |
0.954 |
H4 |
0.000 |
1.641 |
-0.954 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.7261 | 1.0811 | 1.0811 |
Cl2 | 1.7261 | | 2.4292 | 2.4292 | H3 | 1.0811 | 2.4292 | | 1.9089 | H4 | 1.0811 | 2.4292 | 1.9089 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
118.013 |
|
Br2 |
C1 |
H4 |
118.013 |
H3 |
C1 |
H4 |
123.975 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/3-21G*
| hartrees |
Energy at 0K | -496.394247 |
Energy at 298.15K | -496.394791 |
HF Energy | -496.163978 |
Nuclear repulsion energy | 44.812162 |
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 CCD/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 |
3189 |
3051 |
5.17 |
|
|
|
2 |
A1 |
1482 |
1417 |
13.92 |
|
|
|
3 |
A1 |
801 |
766 |
32.50 |
|
|
|
4 |
B1 |
26 |
25 |
90.46 |
|
|
|
5 |
B2 |
3336 |
3191 |
0.53 |
|
|
|
6 |
B2 |
1034 |
989 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4934.0 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4719.4 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 CCD/3-21G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.134 |
Cl2 |
0.000 |
0.000 |
0.593 |
H3 |
0.000 |
0.955 |
-1.641 |
H4 |
0.000 |
-0.955 |
-1.641 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.7269 | 1.0812 | 1.0812 |
Cl2 | 1.7269 | | 2.4297 | 2.4297 | H3 | 1.0812 | 2.4297 | | 1.9094 | H4 | 1.0812 | 2.4297 | 1.9094 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.991 |
|
Br2 |
C1 |
H4 |
117.991 |
H3 |
C1 |
H4 |
124.018 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability