Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CI | 1AG |
hartrees | |
---|---|
Energy at 0K | -1195.922078 |
Energy at 298.15K | -1195.925552 |
HF Energy | -1194.876186 |
Nuclear repulsion energy | 374.058887 |
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 | 3149 | 3032 | ||||
2 | Ag | 1421 | 1368 | ||||
3 | Ag | 1351 | 1301 | ||||
4 | Ag | 1131 | 1089 | ||||
5 | Ag | 1079 | 1039 | ||||
6 | Ag | 845 | 813 | ||||
7 | Ag | 516 | 497 | ||||
8 | Ag | 375 | 361 | ||||
9 | Ag | 269 | 259 | ||||
10 | Au | 3161 | 3044 | ||||
11 | Au | 1343 | 1293 | ||||
12 | Au | 1267 | 1220 | ||||
13 | Au | 1105 | 1064 | ||||
14 | Au | 787 | 758 | ||||
15 | Au | 402 | 387 | ||||
16 | Au | 376 | 362 | ||||
17 | Au | 171 | 165 | ||||
18 | Au | 72 | 69 |
A | B | C |
---|---|---|
0.13298 | 0.04871 | 0.03682 |
Point Group is Ci
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.764 |
C2 | 0.000 | 0.000 | 0.764 |
H3 | 1.015 | 0.000 | -1.159 |
H4 | -1.015 | 0.000 | 1.159 |
F5 | -0.660 | -1.113 | -1.207 |
F6 | 0.660 | 1.113 | 1.207 |
Cl7 | -0.841 | 1.459 | -1.360 |
Cl8 | 0.841 | -1.459 | 1.360 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5272 | 1.0893 | 2.1744 | 1.3675 | 2.3576 | 1.7861 | 2.7099 | C2 | 1.5272 | 2.1744 | 1.0893 | 2.3576 | 1.3675 | 2.7099 | 1.7861 | H3 | 1.0893 | 2.1744 | 3.0817 | 2.0110 | 2.6394 | 2.3688 | 2.9163 | H4 | 2.1744 | 1.0893 | 3.0817 | 2.6394 | 2.0110 | 2.9163 | 2.3688 | F5 | 1.3675 | 2.3576 | 2.0110 | 2.6394 | 3.5390 | 2.5823 | 2.9936 | F6 | 2.3576 | 1.3675 | 2.6394 | 2.0110 | 3.5390 | 2.9936 | 2.5823 | Cl7 | 1.7861 | 2.7099 | 2.3688 | 2.9163 | 2.5823 | 2.9936 | 4.3284 | Cl8 | 2.7099 | 1.7861 | 2.9163 | 2.3688 | 2.9936 | 2.5823 | 4.3284 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.308 | C1 | C2 | F6 | 108.940 | |
C1 | C2 | Cl8 | 109.499 | C2 | C1 | H3 | 111.308 | |
C2 | C1 | F5 | 108.940 | C2 | C1 | Cl7 | 109.499 | |
H3 | C1 | F5 | 109.353 | H3 | C1 | Cl7 | 108.496 | |
H4 | C2 | F6 | 109.353 | H4 | C2 | Cl8 | 108.496 | |
F5 | C1 | Cl7 | 109.217 | F6 | C2 | Cl8 | 109.217 |