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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 | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -475.589575 |
| Energy at 298.15K | -475.593614 |
| HF Energy | -474.644687 |
| Nuclear repulsion energy | 266.165515 |
| 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 | 3159 | 2990 | 0.00 | |||
| 2 | Ag | 1539 | 1456 | 0.00 | |||
| 3 | Ag | 1208 | 1143 | 0.00 | |||
| 4 | Ag | 1158 | 1096 | 0.00 | |||
| 5 | Ag | 636 | 602 | 0.00 | |||
| 6 | Ag | 366 | 346 | 0.00 | |||
| 7 | Au | 1423 | 1347 | 71.30 | |||
| 8 | Au | 1227 | 1162 | 325.18 | |||
| 9 | Au | 205 | 194 | 2.44 | |||
| 10 | Au | 92 | 87 | 2.60 | |||
| 11 | Bg | 1454 | 1376 | 0.00 | |||
| 12 | Bg | 1198 | 1134 | 0.00 | |||
| 13 | Bg | 500 | 473 | 0.00 | |||
| 14 | Bu | 3169 | 2999 | 49.12 | |||
| 15 | Bu | 1358 | 1285 | 36.81 | |||
| 16 | Bu | 1183 | 1120 | 212.25 | |||
| 17 | Bu | 542 | 513 | 11.46 | |||
| 18 | Bu | 423 | 400 | 53.71 |
| A | B | C |
|---|---|---|
| 0.16881 | 0.10602 | 0.06897 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.247 | 0.716 | 0.000 |
| C2 | 0.247 | -0.716 | 0.000 |
| H3 | -1.339 | 0.774 | 0.000 |
| H4 | 1.339 | -0.774 | 0.000 |
| F5 | 0.247 | 1.337 | 1.104 |
| F6 | 0.247 | 1.337 | -1.104 |
| F7 | -0.247 | -1.337 | 1.104 |
| F8 | -0.247 | -1.337 | -1.104 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5145 | 1.0939 | 2.1760 | 1.3593 | 1.3593 | 2.3308 | 2.3308 | C2 | 1.5145 | 2.1760 | 1.0939 | 2.3308 | 2.3308 | 1.3593 | 1.3593 | H3 | 1.0939 | 2.1760 | 3.0935 | 2.0124 | 2.0124 | 2.6209 | 2.6209 | H4 | 2.1760 | 1.0939 | 3.0935 | 2.6209 | 2.6209 | 2.0124 | 2.0124 | F5 | 1.3593 | 2.3308 | 2.0124 | 2.6209 | 2.2082 | 2.7187 | 3.5025 | F6 | 1.3593 | 2.3308 | 2.0124 | 2.6209 | 2.2082 | 3.5025 | 2.7187 | F7 | 2.3308 | 1.3593 | 2.6209 | 2.0124 | 2.7187 | 3.5025 | 2.2082 | F8 | 2.3308 | 1.3593 | 2.6209 | 2.0124 | 3.5025 | 2.7187 | 2.2082 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.065 | C1 | C2 | F7 | 108.278 | |
| C1 | C2 | F8 | 108.278 | C2 | C1 | H3 | 112.065 | |
| C2 | C1 | F5 | 108.278 | C2 | C1 | F6 | 108.278 | |
| H3 | C1 | F5 | 109.757 | H3 | C1 | F6 | 109.757 | |
| H4 | C2 | F7 | 109.757 | H4 | C2 | F8 | 109.757 | |
| F5 | C1 | F6 | 108.627 | F7 | C2 | F8 | 108.627 |