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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -421.013912 |
| Energy at 298.15K | -421.021665 |
| HF Energy | -420.559501 |
| Nuclear repulsion energy | 112.718029 |
| 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' | 3106 | 2991 | ||||
| 2 | A' | 3102 | 2987 | ||||
| 3 | A' | 3019 | 2907 | ||||
| 4 | A' | 2310 | 2224 | ||||
| 5 | A' | 1503 | 1447 | ||||
| 6 | A' | 1500 | 1444 | ||||
| 7 | A' | 1385 | 1334 | ||||
| 8 | A' | 1035 | 997 | ||||
| 9 | A' | 994 | 957 | ||||
| 10 | A' | 729 | 702 | ||||
| 11 | A' | 676 | 651 | ||||
| 12 | A' | 266 | 256 | ||||
| 13 | A' | 186 | 179 | ||||
| 14 | A" | 3106 | 2991 | ||||
| 15 | A" | 3103 | 2988 | ||||
| 16 | A" | 3021 | 2908 | ||||
| 17 | A" | 1492 | 1436 | ||||
| 18 | A" | 1486 | 1430 | ||||
| 19 | A" | 1367 | 1316 | ||||
| 20 | A" | 1040 | 1001 | ||||
| 21 | A" | 858 | 827 | ||||
| 22 | A" | 731 | 704 | ||||
| 23 | A" | 717 | 690 | ||||
| 24 | A" | 168 | 162 |
| A | B | C |
|---|---|---|
| 0.52588 | 0.23231 | 0.17844 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.038 | -0.672 | 0.000 |
| H2 | 1.367 | -0.936 | 0.000 |
| C3 | -0.038 | 0.532 | 1.418 |
| C4 | -0.038 | 0.532 | -1.418 |
| H5 | -1.031 | 0.989 | 1.506 |
| H6 | -1.031 | 0.989 | -1.506 |
| H7 | 0.161 | 0.000 | 2.357 |
| H8 | 0.161 | 0.000 | -2.357 |
| H9 | 0.704 | 1.331 | 1.305 |
| H10 | 0.704 | 1.331 | -1.305 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4299 | 1.8606 | 1.8606 | 2.4528 | 2.4528 | 2.4592 | 2.4592 | 2.5036 | 2.5036 | H2 | 1.4299 | 2.4780 | 2.4780 | 3.4246 | 3.4246 | 2.8084 | 2.8084 | 2.6983 | 2.6983 | C3 | 1.8606 | 2.4780 | 2.8369 | 1.0970 | 3.1223 | 1.0968 | 3.8179 | 1.0970 | 2.9338 | C4 | 1.8606 | 2.4780 | 2.8369 | 3.1223 | 1.0970 | 3.8179 | 1.0968 | 2.9338 | 1.0970 | H5 | 2.4528 | 3.4246 | 1.0970 | 3.1223 | 3.0122 | 1.7675 | 4.1621 | 1.7804 | 3.3213 | H6 | 2.4528 | 3.4246 | 3.1223 | 1.0970 | 3.0122 | 4.1621 | 1.7675 | 3.3213 | 1.7804 | H7 | 2.4592 | 2.8084 | 1.0968 | 3.8179 | 1.7675 | 4.1621 | 4.7140 | 1.7814 | 3.9340 | H8 | 2.4592 | 2.8084 | 3.8179 | 1.0968 | 4.1621 | 1.7675 | 4.7140 | 3.9340 | 1.7814 | H9 | 2.5036 | 2.6983 | 1.0970 | 2.9338 | 1.7804 | 3.3213 | 1.7814 | 3.9340 | 2.6098 | H10 | 2.5036 | 2.6983 | 2.9338 | 1.0970 | 3.3213 | 1.7804 | 3.9340 | 1.7814 | 2.6098 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 109.324 | P1 | C3 | H7 | 109.804 | |
| P1 | C3 | H9 | 113.122 | P1 | C4 | H6 | 109.324 | |
| P1 | C4 | H8 | 109.804 | P1 | C4 | H10 | 113.122 | |
| H2 | P1 | C3 | 96.844 | H2 | P1 | C4 | 96.844 | |
| C3 | P1 | C4 | 99.345 | H5 | C3 | H7 | 107.345 | |
| H5 | C3 | H9 | 108.484 | H6 | C4 | H8 | 107.345 | |
| H6 | C4 | H10 | 108.484 | H7 | C3 | H9 | 108.590 | |
| H8 | C4 | H10 | 108.590 |