Jump to
S1C2
Energy calculated at MP2=FULL/6-31+G**
| hartrees |
Energy at 0K | -2609.151073 |
Energy at 298.15K | -2609.154991 |
HF Energy | -2608.885815 |
Nuclear repulsion energy | 80.705879 |
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/6-31+G**
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' |
3283 |
3084 |
5.95 |
|
|
|
2 |
A' |
1463 |
1374 |
25.76 |
|
|
|
3 |
A' |
716 |
673 |
21.81 |
|
|
|
4 |
A' |
352 |
330 |
71.61 |
|
|
|
5 |
A" |
3443 |
3234 |
0.85 |
|
|
|
6 |
A" |
985 |
925 |
1.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5120.7 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4809.3 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/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.007 |
1.488 |
0.000 |
Br2 |
-0.007 |
-0.368 |
0.000 |
H3 |
0.142 |
1.977 |
0.944 |
H4 |
0.142 |
1.977 |
-0.944 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8557 | 1.0739 | 1.0739 |
Br2 | 1.8557 | | 2.5323 | 2.5323 | H3 | 1.0739 | 2.5323 | | 1.8888 | H4 | 1.0739 | 2.5323 | 1.8888 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.100 |
|
Br2 |
C1 |
H4 |
117.100 |
H3 |
C1 |
H4 |
123.131 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31+G**
| hartrees |
Energy at 0K | -2609.150996 |
Energy at 298.15K | |
HF Energy | -2608.885669 |
Nuclear repulsion energy | 80.785431 |
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/6-31+G**
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 |
3294 |
3093 |
4.50 |
105.76 |
0.11 |
0.19 |
2 |
A1 |
1463 |
1374 |
27.15 |
1.37 |
0.58 |
0.74 |
3 |
A1 |
719 |
675 |
19.97 |
7.00 |
0.15 |
0.27 |
4 |
B1 |
255i |
239i |
88.25 |
0.43 |
0.75 |
0.86 |
5 |
B2 |
3457 |
3247 |
1.59 |
51.26 |
0.75 |
0.86 |
6 |
B2 |
977 |
918 |
1.71 |
2.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4827.7 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4534.2 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/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.484 |
Br2 |
0.000 |
0.000 |
0.368 |
H3 |
0.000 |
0.949 |
-1.986 |
H4 |
0.000 |
-0.949 |
-1.986 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8524 | 1.0729 | 1.0729 |
Br2 | 1.8524 | | 2.5378 | 2.5378 | H3 | 1.0729 | 2.5378 | | 1.8970 | H4 | 1.0729 | 2.5378 | 1.8970 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.864 |
|
Br2 |
C1 |
H4 |
117.864 |
H3 |
C1 |
H4 |
124.272 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability