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 | CI | 1AG |
hartrees | |
---|---|
Energy at 0K | -1189.380370 |
Energy at 298.15K | -1189.383508 |
HF Energy | -1188.835870 |
Nuclear repulsion energy | 362.500265 |
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 | 3177 | 3079 | 0.00 | |||
2 | Ag | 1436 | 1392 | 0.00 | |||
3 | Ag | 1308 | 1267 | 0.00 | |||
4 | Ag | 1142 | 1107 | 0.00 | |||
5 | Ag | 1064 | 1031 | 0.00 | |||
6 | Ag | 742 | 719 | 0.00 | |||
7 | Ag | 483 | 468 | 0.00 | |||
8 | Ag | 327 | 316 | 0.00 | |||
9 | Ag | 249 | 241 | 0.00 | |||
10 | Au | 3190 | 3091 | 3.70 | |||
11 | Au | 1341 | 1300 | 16.91 | |||
12 | Au | 1249 | 1211 | 49.51 | |||
13 | Au | 1153 | 1117 | 148.39 | |||
14 | Au | 679 | 658 | 177.01 | |||
15 | Au | 349 | 338 | 16.05 | |||
16 | Au | 329 | 319 | 26.83 | |||
17 | Au | 154 | 150 | 3.09 | |||
18 | Au | 67 | 65 | 1.27 |
A | B | C |
---|---|---|
0.12733 | 0.04530 | 0.03449 |
Point Group is Ci
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.759 |
C2 | 0.000 | 0.000 | 0.759 |
H3 | 1.005 | 0.000 | -1.176 |
H4 | -1.005 | 0.000 | 1.176 |
F5 | -0.775 | -1.055 | -1.230 |
F6 | 0.775 | 1.055 | 1.230 |
Cl7 | -0.795 | 1.642 | -1.324 |
Cl8 | 0.795 | -1.642 | 1.324 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5187 | 1.0882 | 2.1810 | 1.3909 | 2.3810 | 1.9099 | 2.7694 | C2 | 1.5187 | 2.1810 | 1.0882 | 2.3810 | 1.3909 | 2.7694 | 1.9099 | H3 | 1.0882 | 2.1810 | 3.0944 | 2.0699 | 2.6371 | 2.4411 | 2.9988 | H4 | 2.1810 | 1.0882 | 3.0944 | 2.6371 | 2.0699 | 2.9988 | 2.4411 | F5 | 1.3909 | 2.3810 | 2.0699 | 2.6371 | 3.5919 | 2.6991 | 3.0544 | F6 | 2.3810 | 1.3909 | 2.6371 | 2.0699 | 3.5919 | 3.0544 | 2.6991 | Cl7 | 1.9099 | 2.7694 | 2.4411 | 2.9988 | 2.6991 | 3.0544 | 4.5087 | Cl8 | 2.7694 | 1.9099 | 2.9988 | 2.4411 | 3.0544 | 2.6991 | 4.5087 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 112.526 | C1 | C2 | F6 | 109.759 | |
C1 | C2 | Cl8 | 107.198 | C2 | C1 | H3 | 112.526 | |
C2 | C1 | F5 | 109.759 | C2 | C1 | Cl7 | 107.198 | |
H3 | C1 | F5 | 112.647 | H3 | C1 | Cl7 | 105.730 | |
H4 | C2 | F6 | 112.647 | H4 | C2 | Cl8 | 105.730 | |
F5 | C1 | Cl7 | 108.693 | F6 | C2 | Cl8 | 108.693 |