Jump to
S1C2
Energy calculated at MP2/STO-3G
| hartrees |
Energy at 0K | -2583.222236 |
Energy at 298.15K | -2583.226349 |
HF Energy | -2583.174736 |
Nuclear repulsion energy | 79.729913 |
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/STO-3G
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' |
3437 |
2997 |
0.50 |
|
|
|
2 |
A' |
1604 |
1399 |
34.07 |
|
|
|
3 |
A' |
820 |
715 |
16.32 |
|
|
|
4 |
A' |
644 |
561 |
11.85 |
|
|
|
5 |
A" |
3615 |
3152 |
0.66 |
|
|
|
6 |
A" |
1051 |
916 |
1.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5585.3 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 4869.8 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/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.013 |
1.503 |
0.000 |
Br2 |
-0.013 |
-0.372 |
0.000 |
H3 |
0.262 |
2.006 |
0.938 |
H4 |
0.262 |
2.006 |
-0.938 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8750 | 1.0994 | 1.0994 |
Br2 | 1.8750 | | 2.5715 | 2.5715 | H3 | 1.0994 | 2.5715 | | 1.8757 | H4 | 1.0994 | 2.5715 | 1.8757 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.254 |
|
Br2 |
C1 |
H4 |
117.254 |
H3 |
C1 |
H4 |
117.088 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/STO-3G
| hartrees |
Energy at 0K | -2583.221265 |
Energy at 298.15K | |
HF Energy | -2583.174303 |
Nuclear repulsion energy | 79.871448 |
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/STO-3G
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 |
3465 |
3021 |
0.04 |
37.14 |
0.12 |
0.22 |
2 |
A1 |
1590 |
1386 |
43.26 |
8.71 |
0.75 |
0.86 |
3 |
A1 |
824 |
718 |
14.79 |
6.91 |
0.34 |
0.51 |
4 |
B1 |
499i |
435i |
29.92 |
0.94 |
0.75 |
0.86 |
5 |
B2 |
3651 |
3184 |
0.02 |
26.32 |
0.75 |
0.86 |
6 |
B2 |
1015 |
885 |
1.87 |
4.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5023.2 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 4379.7 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/STO-3G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.495 |
Br2 |
0.000 |
0.000 |
0.373 |
H3 |
0.000 |
0.950 |
-2.040 |
H4 |
0.000 |
-0.950 |
-2.040 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8674 | 1.0953 | 1.0953 |
Br2 | 1.8674 | | 2.5929 | 2.5929 | H3 | 1.0953 | 2.5929 | | 1.9000 | H4 | 1.0953 | 2.5929 | 1.9000 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
119.854 |
|
Br2 |
C1 |
H4 |
119.854 |
H3 |
C1 |
H4 |
120.292 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability