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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 | -65.826362 |
| Energy at 298.15K | -65.830399 |
| HF Energy | -65.466408 |
| Nuclear repulsion energy | 31.936584 |
| 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' | 3101 | 2986 | ||||
| 2 | A' | 2984 | 2873 | ||||
| 3 | A' | 2611 | 2515 | ||||
| 4 | A' | 1497 | 1441 | ||||
| 5 | A' | 1337 | 1287 | ||||
| 6 | A' | 1272 | 1225 | ||||
| 7 | A' | 1101 | 1061 | ||||
| 8 | A' | 985 | 948 | ||||
| 9 | A' | 553 | 533 | ||||
| 10 | A" | 3146 | 3029 | ||||
| 11 | A" | 2689 | 2589 | ||||
| 12 | A" | 1452 | 1398 | ||||
| 13 | A" | 1080 | 1040 | ||||
| 14 | A" | 682 | 657 | ||||
| 15 | A" | 221 | 213 |
| A | B | C |
|---|---|---|
| 3.23395 | 0.72318 | 0.66077 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.020 | -0.683 | 0.000 |
| B2 | -0.020 | 0.871 | 0.000 |
| H3 | 1.054 | -0.926 | 0.000 |
| H4 | -0.433 | -1.144 | 0.893 |
| H5 | -0.433 | -1.144 | -0.893 |
| H6 | 0.017 | 1.478 | -1.021 |
| H7 | 0.017 | 1.478 | 1.021 |
| C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5537 | 1.1013 | 1.0866 | 1.0866 | 2.3903 | 2.3903 | B2 | 1.5537 | 2.0931 | 2.2422 | 2.2422 | 1.1883 | 1.1883 | H3 | 1.1013 | 2.0931 | 1.7484 | 1.7484 | 2.8099 | 2.8099 | H4 | 1.0866 | 2.2422 | 1.7484 | 1.7861 | 3.2774 | 2.6637 | H5 | 1.0866 | 2.2422 | 1.7484 | 1.7861 | 2.6637 | 3.2774 | H6 | 2.3903 | 1.1883 | 2.8099 | 3.2774 | 2.6637 | 2.0412 | H7 | 2.3903 | 1.1883 | 2.8099 | 2.6637 | 3.2774 | 2.0412 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | B2 | H6 | 120.744 | C1 | B2 | H7 | 120.744 | |
| B2 | C1 | H3 | 102.736 | B2 | C1 | H4 | 115.112 | |
| B2 | C1 | H5 | 115.112 | H3 | C1 | H4 | 106.086 | |
| H3 | C1 | H5 | 106.086 | H4 | C1 | H5 | 110.547 | |
| H6 | B2 | H7 | 118.382 |