Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -10367.540015 |
Energy at 298.15K | |
HF Energy | -10365.160590 |
Nuclear repulsion energy | 1471.587359 |
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 | 1529 | 1470 | ||||
2 | Ag | 268 | 258 | ||||
3 | Ag | 149 | 143 | ||||
4 | Au | 54 | 52 | ||||
5 | B1u | 633 | 609 | ||||
6 | B1u | 194 | 186 | ||||
7 | B2g | 441 | 424 | ||||
8 | B2u | 772 | 742 | ||||
9 | B2u | 121 | 116 | ||||
10 | B3g | 893 | 859 | ||||
11 | B3g | 212 | 203 | ||||
12 | B3u | 247 | 237 |
A | B | C |
---|---|---|
0.02107 | 0.01828 | 0.00979 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.680 |
C2 | 0.000 | 0.000 | -0.680 |
Br3 | 0.000 | 1.592 | 1.699 |
Br4 | 0.000 | -1.592 | 1.699 |
Br5 | 0.000 | -1.592 | -1.699 |
Br6 | 0.000 | 1.592 | -1.699 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3599 | 1.8902 | 1.8902 | 2.8625 | 2.8625 | C2 | 1.3599 | 2.8625 | 2.8625 | 1.8902 | 1.8902 | Br3 | 1.8902 | 2.8625 | 3.1841 | 4.6567 | 3.3980 | Br4 | 1.8902 | 2.8625 | 3.1841 | 3.3980 | 4.6567 | Br5 | 2.8625 | 1.8902 | 4.6567 | 3.3980 | 3.1841 | Br6 | 2.8625 | 1.8902 | 3.3980 | 4.6567 | 3.1841 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 122.623 | C1 | C2 | Br6 | 122.623 | |
C2 | C1 | Br3 | 122.623 | C2 | C1 | Br4 | 122.623 | |
Br3 | C1 | Br4 | 114.755 | Br5 | C2 | Br6 | 114.755 |