Jump to
S1C2
Energy calculated at CCSD(T)/6-311G*
| hartrees |
Energy at 0K | -5223.408134 |
Energy at 298.15K | |
HF Energy | -5222.821646 |
Nuclear repulsion energy | 415.631775 |
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(T)/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3103 |
2987 |
|
|
|
|
2 |
Ag |
1507 |
1451 |
|
|
|
|
3 |
Ag |
1334 |
1284 |
|
|
|
|
4 |
Ag |
1081 |
1041 |
|
|
|
|
5 |
Ag |
690 |
664 |
|
|
|
|
6 |
Ag |
193 |
186 |
|
|
|
|
7 |
Au |
3185 |
3066 |
|
|
|
|
8 |
Au |
1140 |
1097 |
|
|
|
|
9 |
Au |
765 |
736 |
|
|
|
|
10 |
Au |
108 |
104 |
|
|
|
|
11 |
Bg |
3164 |
3045 |
|
|
|
|
12 |
Bg |
1315 |
1265 |
|
|
|
|
13 |
Bg |
976 |
940 |
|
|
|
|
14 |
Bu |
3108 |
2992 |
|
|
|
|
15 |
Bu |
1504 |
1448 |
|
|
|
|
16 |
Bu |
1244 |
1197 |
|
|
|
|
17 |
Bu |
611 |
588 |
|
|
|
|
18 |
Bu |
184 |
177 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12604.9 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 12133.5 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(T)/6-311G*
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.494 |
0.575 |
0.000 |
C2 |
-0.494 |
-0.575 |
0.000 |
Br3 |
-0.494 |
2.274 |
0.000 |
Br4 |
0.494 |
-2.274 |
0.000 |
H5 |
1.121 |
0.571 |
0.894 |
H6 |
1.121 |
0.571 |
-0.894 |
H7 |
-1.121 |
-0.571 |
0.894 |
H8 |
-1.121 |
-0.571 |
-0.894 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5170 | 1.9651 | 2.8488 | 1.0918 | 1.0918 | 2.1727 | 2.1727 |
C2 | 1.5170 | | 2.8488 | 1.9651 | 2.1727 | 2.1727 | 1.0918 | 1.0918 | Br3 | 1.9651 | 2.8488 | | 4.6533 | 2.5116 | 2.5116 | 3.0464 | 3.0464 | Br4 | 2.8488 | 1.9651 | 4.6533 | | 3.0464 | 3.0464 | 2.5116 | 2.5116 | H5 | 1.0918 | 2.1727 | 2.5116 | 3.0464 | | 1.7886 | 2.5150 | 3.0861 | H6 | 1.0918 | 2.1727 | 2.5116 | 3.0464 | 1.7886 | | 3.0861 | 2.5150 | H7 | 2.1727 | 1.0918 | 3.0464 | 2.5116 | 2.5150 | 3.0861 | | 1.7886 | H8 | 2.1727 | 1.0918 | 3.0464 | 2.5116 | 3.0861 | 2.5150 | 1.7886 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Br4 |
109.118 |
|
C1 |
C2 |
H7 |
111.749 |
C1 |
C2 |
H8 |
111.749 |
|
C2 |
C1 |
Br3 |
109.118 |
C2 |
C1 |
H5 |
111.749 |
|
C2 |
C1 |
H6 |
111.749 |
Br3 |
C1 |
H5 |
107.000 |
|
Br3 |
C1 |
H6 |
107.000 |
Br4 |
C2 |
H7 |
107.000 |
|
Br4 |
C2 |
H8 |
107.000 |
H5 |
C1 |
H6 |
109.993 |
|
H7 |
C2 |
H8 |
109.993 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)/6-311G*
| hartrees |
Energy at 0K | -5223.404567 |
Energy at 298.15K | |
HF Energy | -5222.817262 |
Nuclear repulsion energy | 449.430967 |
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(T)/6-311G*
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 |
3144 |
3027 |
|
|
|
|
2 |
A |
3084 |
2968 |
|
|
|
|
3 |
A |
1494 |
1438 |
|
|
|
|
4 |
A |
1345 |
1295 |
|
|
|
|
5 |
A |
1220 |
1175 |
|
|
|
|
6 |
A |
1057 |
1017 |
|
|
|
|
7 |
A |
932 |
897 |
|
|
|
|
8 |
A |
565 |
544 |
|
|
|
|
9 |
A |
237 |
228 |
|
|
|
|
10 |
A |
83 |
80 |
|
|
|
|
11 |
B |
3156 |
3038 |
|
|
|
|
12 |
B |
3075 |
2960 |
|
|
|
|
13 |
B |
1488 |
1432 |
|
|
|
|
14 |
B |
1320 |
1270 |
|
|
|
|
15 |
B |
1148 |
1105 |
|
|
|
|
16 |
B |
868 |
836 |
|
|
|
|
17 |
B |
602 |
580 |
|
|
|
|
18 |
B |
362 |
349 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12590.2 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 12119.3 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 CCSD(T)/6-311G*
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