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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 | -115.708688 |
| Energy at 298.15K | |
| HF Energy | -115.708688 |
| Nuclear repulsion energy | 40.087262 |
| 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' | 3754 | 3696 | 21.66 | 82.33 | 0.18 | 0.31 |
| 2 | A' | 3060 | 3013 | 28.86 | 69.75 | 0.47 | 0.64 |
| 3 | A' | 2934 | 2889 | 73.37 | 183.49 | 0.03 | 0.05 |
| 4 | A' | 1478 | 1456 | 4.67 | 5.55 | 0.74 | 0.85 |
| 5 | A' | 1446 | 1424 | 4.04 | 1.43 | 0.16 | 0.28 |
| 6 | A' | 1346 | 1325 | 21.54 | 1.57 | 0.31 | 0.47 |
| 7 | A' | 1058 | 1042 | 3.39 | 4.39 | 0.20 | 0.34 |
| 8 | A' | 1004 | 989 | 116.15 | 2.65 | 0.28 | 0.44 |
| 9 | A" | 2980 | 2935 | 63.68 | 77.96 | 0.75 | 0.86 |
| 10 | A" | 1466 | 1444 | 2.18 | 5.49 | 0.75 | 0.86 |
| 11 | A" | 1145 | 1128 | 0.25 | 0.90 | 0.75 | 0.86 |
| 12 | A" | 289 | 285 | 99.40 | 0.85 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.24387 | 0.81723 | 0.78883 |
Point Group is Cs