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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 | -475.597321 |
| Energy at 298.15K | -475.601335 |
| HF Energy | -474.644233 |
| Nuclear repulsion energy | 265.992655 |
| 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 | 3186 | 3002 | 0.00 | |||
| 2 | Ag | 1531 | 1442 | 0.00 | |||
| 3 | Ag | 1206 | 1137 | 0.00 | |||
| 4 | Ag | 1149 | 1083 | 0.00 | |||
| 5 | Ag | 629 | 593 | 0.00 | |||
| 6 | Ag | 364 | 343 | 0.00 | |||
| 7 | Au | 1418 | 1336 | 57.67 | |||
| 8 | Au | 1203 | 1134 | 339.91 | |||
| 9 | Au | 204 | 192 | 2.36 | |||
| 10 | Au | 92 | 87 | 2.35 | |||
| 11 | Bg | 1448 | 1364 | 0.00 | |||
| 12 | Bg | 1170 | 1102 | 0.00 | |||
| 13 | Bg | 496 | 467 | 0.00 | |||
| 14 | Bu | 3196 | 3011 | 49.19 | |||
| 15 | Bu | 1357 | 1279 | 33.24 | |||
| 16 | Bu | 1167 | 1100 | 205.40 | |||
| 17 | Bu | 536 | 505 | 10.25 | |||
| 18 | Bu | 419 | 395 | 51.27 |
| A | B | C |
|---|---|---|
| 0.16787 | 0.10634 | 0.06895 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.247 | 0.714 | 0.000 |
| C2 | 0.247 | -0.714 | 0.000 |
| H3 | -1.337 | 0.772 | 0.000 |
| H4 | 1.337 | -0.772 | 0.000 |
| F5 | 0.247 | 1.335 | 1.107 |
| F6 | 0.247 | 1.335 | -1.107 |
| F7 | -0.247 | -1.335 | 1.107 |
| F8 | -0.247 | -1.335 | -1.107 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5106 | 1.0917 | 2.1721 | 1.3624 | 1.3624 | 2.3287 | 2.3287 | C2 | 1.5106 | 2.1721 | 1.0917 | 2.3287 | 2.3287 | 1.3624 | 1.3624 | H3 | 1.0917 | 2.1721 | 3.0883 | 2.0130 | 2.0130 | 2.6182 | 2.6182 | H4 | 2.1721 | 1.0917 | 3.0883 | 2.6182 | 2.6182 | 2.0130 | 2.0130 | F5 | 1.3624 | 2.3287 | 2.0130 | 2.6182 | 2.2149 | 2.7149 | 3.5038 | F6 | 1.3624 | 2.3287 | 2.0130 | 2.6182 | 2.2149 | 3.5038 | 2.7149 | F7 | 2.3287 | 1.3624 | 2.6182 | 2.0130 | 2.7149 | 3.5038 | 2.2149 | F8 | 2.3287 | 1.3624 | 2.6182 | 2.0130 | 3.5038 | 2.7149 | 2.2149 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.166 | C1 | C2 | F7 | 108.193 | |
| C1 | C2 | F8 | 108.193 | C2 | C1 | H3 | 112.166 | |
| C2 | C1 | F5 | 108.193 | C2 | C1 | F6 | 108.193 | |
| H3 | C1 | F5 | 109.730 | H3 | C1 | F6 | 109.730 | |
| H4 | C2 | F7 | 109.730 | H4 | C2 | F8 | 109.730 | |
| F5 | C1 | F6 | 108.752 | F7 | C2 | F8 | 108.752 |