| |
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 | -65.795425 |
| Energy at 298.15K | -65.799387 |
| HF Energy | -65.466456 |
| Nuclear repulsion energy | 31.786141 |
| 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' | 3089 | 2994 | ||||
| 2 | A' | 2981 | 2889 | ||||
| 3 | A' | 2588 | 2509 | ||||
| 4 | A' | 1485 | 1439 | ||||
| 5 | A' | 1330 | 1289 | ||||
| 6 | A' | 1267 | 1228 | ||||
| 7 | A' | 1094 | 1061 | ||||
| 8 | A' | 973 | 943 | ||||
| 9 | A' | 553 | 536 | ||||
| 10 | A" | 3142 | 3045 | ||||
| 11 | A" | 2661 | 2579 | ||||
| 12 | A" | 1441 | 1396 | ||||
| 13 | A" | 1070 | 1037 | ||||
| 14 | A" | 683 | 662 | ||||
| 15 | A" | 174 | 169 |
| A | B | C |
|---|---|---|
| 3.20990 | 0.71540 | 0.65376 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.019 | -0.686 | 0.000 |
| B2 | -0.019 | 0.875 | 0.000 |
| H3 | 1.054 | -0.946 | 0.000 |
| H4 | -0.439 | -1.145 | 0.896 |
| H5 | -0.439 | -1.145 | -0.896 |
| H6 | 0.015 | 1.488 | -1.025 |
| H7 | 0.015 | 1.488 | 1.025 |
| C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5617 | 1.1037 | 1.0905 | 1.0905 | 2.4045 | 2.4045 | B2 | 1.5617 | 2.1138 | 2.2493 | 2.2493 | 1.1951 | 1.1951 | H3 | 1.1037 | 2.1138 | 1.7525 | 1.7525 | 2.8383 | 2.8383 | H4 | 1.0905 | 2.2493 | 1.7525 | 1.7916 | 3.2909 | 2.6750 | H5 | 1.0905 | 2.2493 | 1.7525 | 1.7916 | 2.6750 | 3.2909 | H6 | 2.4045 | 1.1951 | 2.8383 | 3.2909 | 2.6750 | 2.0507 | H7 | 2.4045 | 1.1951 | 2.8383 | 2.6750 | 3.2909 | 2.0507 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | B2 | H6 | 120.859 | C1 | B2 | H7 | 120.859 | |
| B2 | C1 | H3 | 103.608 | B2 | C1 | H4 | 114.847 | |
| B2 | C1 | H5 | 114.847 | H3 | C1 | H4 | 106.011 | |
| H3 | C1 | H5 | 106.011 | H4 | C1 | H5 | 110.464 | |
| H6 | B2 | H7 | 118.176 |