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 | -1195.759995 |
Energy at 298.15K | -1195.763445 |
HF Energy | -1194.777129 |
Nuclear repulsion energy | 373.418088 |
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 | 3132 | 3028 | ||||
2 | Ag | 1403 | 1356 | ||||
3 | Ag | 1309 | 1266 | ||||
4 | Ag | 1142 | 1104 | ||||
5 | Ag | 1086 | 1050 | ||||
6 | Ag | 835 | 807 | ||||
7 | Ag | 514 | 497 | ||||
8 | Ag | 374 | 361 | ||||
9 | Ag | 271 | 262 | ||||
10 | Au | 3142 | 3038 | ||||
11 | Au | 1319 | 1275 | ||||
12 | Au | 1227 | 1186 | ||||
13 | Au | 1129 | 1092 | ||||
14 | Au | 782 | 756 | ||||
15 | Au | 400 | 386 | ||||
16 | Au | 364 | 352 | ||||
17 | Au | 172 | 166 | ||||
18 | Au | 73 | 70 |
A | B | C |
---|---|---|
0.13241 | 0.04860 | 0.03673 |
Point Group is Ci
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.767 |
C2 | 0.000 | 0.000 | 0.767 |
H3 | 1.031 | 0.000 | -1.161 |
H4 | -1.031 | 0.000 | 1.161 |
F5 | -0.671 | -1.104 | -1.212 |
F6 | 0.671 | 1.104 | 1.212 |
Cl7 | -0.821 | 1.476 | -1.357 |
Cl8 | 0.821 | -1.476 | 1.357 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5335 | 1.1032 | 2.1855 | 1.3666 | 2.3633 | 1.7893 | 2.7137 | C2 | 1.5335 | 2.1855 | 1.1032 | 2.3633 | 1.3666 | 2.7137 | 1.7893 | H3 | 1.1032 | 2.1855 | 3.1041 | 2.0291 | 2.6415 | 2.3762 | 2.9259 | H4 | 2.1855 | 1.1032 | 3.1041 | 2.6415 | 2.0291 | 2.9259 | 2.3762 | F5 | 1.3666 | 2.3633 | 2.0291 | 2.6415 | 3.5431 | 2.5882 | 2.9946 | F6 | 2.3633 | 1.3666 | 2.6415 | 2.0291 | 3.5431 | 2.9946 | 2.5882 | Cl7 | 1.7893 | 2.7137 | 2.3762 | 2.9259 | 2.5882 | 2.9946 | 4.3335 | Cl8 | 2.7137 | 1.7893 | 2.9259 | 2.3762 | 2.9946 | 2.5882 | 4.3335 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 110.912 | C1 | C2 | F6 | 109.022 | |
C1 | C2 | Cl8 | 109.269 | C2 | C1 | H3 | 110.912 | |
C2 | C1 | F5 | 109.022 | C2 | C1 | Cl7 | 109.269 | |
H3 | C1 | F5 | 110.026 | H3 | C1 | Cl7 | 108.122 | |
H4 | C2 | F6 | 110.026 | H4 | C2 | Cl8 | 108.122 | |
F5 | C1 | Cl7 | 109.469 | F6 | C2 | Cl8 | 109.469 |