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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -420.893610 |
| Energy at 298.15K | -420.901454 |
| HF Energy | -420.525692 |
| Nuclear repulsion energy | 113.051927 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3209 | 3027 | 9.93 | |||
| 2 | A' | 3205 | 3022 | 21.11 | |||
| 3 | A' | 3107 | 2930 | 12.88 | |||
| 4 | A' | 2473 | 2332 | 111.08 | |||
| 5 | A' | 1543 | 1455 | 1.87 | |||
| 6 | A' | 1542 | 1454 | 15.35 | |||
| 7 | A' | 1414 | 1334 | 1.74 | |||
| 8 | A' | 1062 | 1001 | 36.93 | |||
| 9 | A' | 1019 | 961 | 36.51 | |||
| 10 | A' | 747 | 705 | 2.64 | |||
| 11 | A' | 695 | 655 | 1.75 | |||
| 12 | A' | 266 | 251 | 0.23 | |||
| 13 | A' | 199 | 188 | 0.13 | |||
| 14 | A" | 3210 | 3027 | 3.95 | |||
| 15 | A" | 3207 | 3024 | 0.68 | |||
| 16 | A" | 3110 | 2933 | 11.76 | |||
| 17 | A" | 1535 | 1447 | 8.99 | |||
| 18 | A" | 1528 | 1441 | 2.87 | |||
| 19 | A" | 1397 | 1318 | 2.89 | |||
| 20 | A" | 1066 | 1005 | 30.97 | |||
| 21 | A" | 882 | 832 | 1.01 | |||
| 22 | A" | 753 | 710 | 6.74 | |||
| 23 | A" | 738 | 696 | 7.12 | |||
| 24 | A" | 187 | 177 | 0.03 |
| A | B | C |
|---|---|---|
| 0.53243 | 0.23261 | 0.17911 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.038 | -0.666 | 0.000 |
| H2 | 1.351 | -0.957 | 0.000 |
| C3 | -0.038 | 0.529 | 1.419 |
| C4 | -0.038 | 0.529 | -1.419 |
| H5 | -1.027 | 0.987 | 1.499 |
| H6 | -1.027 | 0.987 | -1.499 |
| H7 | 0.155 | -0.007 | 2.352 |
| H8 | 0.155 | -0.007 | -2.352 |
| H9 | 0.706 | 1.323 | 1.310 |
| H10 | 0.706 | 1.323 | -1.310 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4189 | 1.8552 | 1.8552 | 2.4414 | 2.4414 | 2.4504 | 2.4504 | 2.4950 | 2.4950 | H2 | 1.4189 | 2.4799 | 2.4799 | 3.4180 | 3.4180 | 2.8046 | 2.8046 | 2.7074 | 2.7074 | C3 | 1.8552 | 2.4799 | 2.8379 | 1.0931 | 3.1154 | 1.0930 | 3.8137 | 1.0931 | 2.9378 | C4 | 1.8552 | 2.4799 | 2.8379 | 3.1154 | 1.0931 | 3.8137 | 1.0930 | 2.9378 | 1.0931 | H5 | 2.4414 | 3.4180 | 1.0931 | 3.1154 | 2.9990 | 1.7639 | 4.1496 | 1.7751 | 3.3179 | H6 | 2.4414 | 3.4180 | 3.1154 | 1.0931 | 2.9990 | 4.1496 | 1.7639 | 3.3179 | 1.7751 | H7 | 2.4504 | 2.8046 | 1.0930 | 3.8137 | 1.7639 | 4.1496 | 4.7041 | 1.7765 | 3.9346 | H8 | 2.4504 | 2.8046 | 3.8137 | 1.0930 | 4.1496 | 1.7639 | 4.7041 | 3.9346 | 1.7765 | H9 | 2.4950 | 2.7074 | 1.0931 | 2.9378 | 1.7751 | 3.3179 | 1.7765 | 3.9346 | 2.6201 | H10 | 2.4950 | 2.7074 | 2.9378 | 1.0931 | 3.3179 | 1.7751 | 3.9346 | 1.7765 | 2.6201 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 109.047 | P1 | C3 | H7 | 109.717 | |
| P1 | C3 | H9 | 113.056 | P1 | C4 | H6 | 109.047 | |
| P1 | C4 | H8 | 109.717 | P1 | C4 | H10 | 113.056 | |
| H2 | P1 | C3 | 97.587 | H2 | P1 | C4 | 97.587 | |
| C3 | P1 | C4 | 99.786 | H5 | C3 | H7 | 107.583 | |
| H5 | C3 | H9 | 108.578 | H6 | C4 | H8 | 107.583 | |
| H6 | C4 | H10 | 108.578 | H7 | C3 | H9 | 108.709 | |
| H8 | C4 | H10 | 108.709 |