| |
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 | -643.193367 |
| Energy at 298.15K | -643.201278 |
| HF Energy | -642.386728 |
| Nuclear repulsion energy | 277.898126 |
| 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' | 3568 | 3349 | 44.70 | |||
| 2 | A' | 3246 | 3046 | 0.07 | |||
| 3 | A' | 3141 | 2948 | 0.01 | |||
| 4 | A' | 1668 | 1566 | 54.36 | |||
| 5 | A' | 1514 | 1421 | 7.35 | |||
| 6 | A' | 1436 | 1348 | 21.08 | |||
| 7 | A' | 1197 | 1123 | 206.72 | |||
| 8 | A' | 1049 | 985 | 31.91 | |||
| 9 | A' | 946 | 888 | 124.00 | |||
| 10 | A' | 777 | 729 | 10.18 | |||
| 11 | A' | 737 | 692 | 266.88 | |||
| 12 | A' | 519 | 487 | 50.54 | |||
| 13 | A' | 495 | 464 | 26.96 | |||
| 14 | A' | 301 | 283 | 5.40 | |||
| 15 | A" | 3676 | 3450 | 52.72 | |||
| 16 | A" | 3255 | 3055 | 0.20 | |||
| 17 | A" | 1515 | 1422 | 1.66 | |||
| 18 | A" | 1421 | 1333 | 276.84 | |||
| 19 | A" | 1156 | 1085 | 3.13 | |||
| 20 | A" | 1034 | 971 | 1.00 | |||
| 21 | A" | 412 | 387 | 0.05 | |||
| 22 | A" | 339 | 318 | 4.07 | |||
| 23 | A" | 239 | 224 | 0.63 | |||
| 24 | A" | 171 | 161 | 48.91 |
| A | B | C |
|---|---|---|
| 0.15732 | 0.14590 | 0.14315 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.667 | -0.063 | 0.000 |
| S2 | 0.105 | -0.133 | 0.000 |
| N3 | 0.531 | 1.488 | 0.000 |
| O4 | 0.531 | -0.697 | 1.271 |
| O5 | 0.531 | -0.697 | -1.271 |
| H6 | -2.030 | -1.092 | 0.000 |
| H7 | -1.999 | 0.458 | 0.898 |
| H8 | -1.999 | 0.458 | -0.898 |
| H9 | 1.064 | 1.703 | 0.839 |
| H10 | 1.064 | 1.703 | -0.839 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7737 | 2.6903 | 2.6171 | 2.6171 | 1.0912 | 1.0898 | 1.0898 | 3.3587 | 3.3587 | S2 | 1.7737 | 1.6760 | 1.4541 | 1.4541 | 2.3405 | 2.3628 | 2.3628 | 2.2345 | 2.2345 | N3 | 2.6903 | 1.6760 | 2.5279 | 2.5279 | 3.6353 | 2.8754 | 2.8754 | 1.0166 | 1.0166 | O4 | 2.6171 | 1.4541 | 2.5279 | 2.5412 | 2.8858 | 2.8063 | 3.5268 | 2.4963 | 3.2394 | O5 | 2.6171 | 1.4541 | 2.5279 | 2.5412 | 2.8858 | 3.5268 | 2.8063 | 3.2394 | 2.4963 | H6 | 1.0912 | 2.3405 | 3.6353 | 2.8858 | 2.8858 | 1.7918 | 1.7918 | 4.2528 | 4.2528 | H7 | 1.0898 | 2.3628 | 2.8754 | 2.8063 | 3.5268 | 1.7918 | 1.7956 | 3.3067 | 3.7345 | H8 | 1.0898 | 2.3628 | 2.8754 | 3.5268 | 2.8063 | 1.7918 | 1.7956 | 3.7345 | 3.3067 | H9 | 3.3587 | 2.2345 | 1.0166 | 2.4963 | 3.2394 | 4.2528 | 3.3067 | 3.7345 | 1.6773 | H10 | 3.3587 | 2.2345 | 1.0166 | 3.2394 | 2.4963 | 4.2528 | 3.7345 | 3.3067 | 1.6773 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.464 | C1 | S2 | O4 | 107.939 | |
| C1 | S2 | O5 | 107.939 | S2 | C1 | H6 | 107.141 | |
| S2 | C1 | H7 | 108.850 | S2 | C1 | H8 | 108.850 | |
| S2 | N3 | H9 | 109.736 | S2 | N3 | H10 | 109.736 | |
| N3 | S2 | O4 | 107.515 | N3 | S2 | O5 | 107.515 | |
| O4 | S2 | O5 | 121.807 | H6 | C1 | H7 | 110.478 | |
| H6 | C1 | H8 | 110.478 | H7 | C1 | H8 | 110.937 | |
| H9 | N3 | H10 | 111.173 |