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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 | -643.364660 |
| Energy at 298.15K | -643.372439 |
| HF Energy | -642.439474 |
| Nuclear repulsion energy | 274.999509 |
| 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' | 3541 | 3541 | 34.36 | |||
| 2 | A' | 3217 | 3217 | 0.09 | |||
| 3 | A' | 3101 | 3101 | 0.10 | |||
| 4 | A' | 1597 | 1597 | 33.62 | |||
| 5 | A' | 1448 | 1448 | 4.91 | |||
| 6 | A' | 1344 | 1344 | 12.67 | |||
| 7 | A' | 1131 | 1131 | 176.43 | |||
| 8 | A' | 984 | 984 | 25.53 | |||
| 9 | A' | 909 | 909 | 73.24 | |||
| 10 | A' | 749 | 749 | 85.47 | |||
| 11 | A' | 722 | 722 | 118.33 | |||
| 12 | A' | 494 | 494 | 56.41 | |||
| 13 | A' | 465 | 465 | 15.66 | |||
| 14 | A' | 290 | 290 | 5.54 | |||
| 15 | A" | 3647 | 3647 | 47.44 | |||
| 16 | A" | 3226 | 3226 | 0.16 | |||
| 17 | A" | 1449 | 1449 | 1.55 | |||
| 18 | A" | 1330 | 1330 | 263.51 | |||
| 19 | A" | 1124 | 1124 | 10.49 | |||
| 20 | A" | 969 | 969 | 0.72 | |||
| 21 | A" | 387 | 387 | 0.07 | |||
| 22 | A" | 326 | 326 | 3.27 | |||
| 23 | A" | 216 | 216 | 4.06 | |||
| 24 | A" | 179 | 179 | 36.17 |
| A | B | C |
|---|---|---|
| 0.15336 | 0.14325 | 0.14055 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.683 | -0.051 | 0.000 |
| S2 | 0.102 | -0.133 | 0.000 |
| N3 | 0.535 | 1.508 | 0.000 |
| O4 | 0.535 | -0.708 | 1.287 |
| O5 | 0.535 | -0.708 | -1.287 |
| H6 | -2.036 | -1.091 | 0.000 |
| H7 | -1.997 | 0.477 | 0.908 |
| H8 | -1.997 | 0.477 | -0.908 |
| H9 | 1.093 | 1.678 | 0.835 |
| H10 | 1.093 | 1.678 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7873 | 2.7111 | 2.6476 | 2.6476 | 1.0977 | 1.0965 | 1.0965 | 3.3755 | 3.3755 | S2 | 1.7873 | 1.6973 | 1.4749 | 1.4749 | 2.3425 | 2.3677 | 2.3677 | 2.2274 | 2.2274 | N3 | 2.7111 | 1.6973 | 2.5629 | 2.5629 | 3.6552 | 2.8813 | 2.8813 | 1.0188 | 1.0188 | O4 | 2.6476 | 1.4749 | 2.5629 | 2.5748 | 2.9005 | 2.8217 | 3.5552 | 2.4923 | 3.2425 | O5 | 2.6476 | 1.4749 | 2.5629 | 2.5748 | 2.9005 | 3.5552 | 2.8217 | 3.2425 | 2.4923 | H6 | 1.0977 | 2.3425 | 3.6552 | 2.9005 | 2.9005 | 1.8118 | 1.8118 | 4.2605 | 4.2605 | H7 | 1.0965 | 2.3677 | 2.8813 | 2.8217 | 3.5552 | 1.8118 | 1.8165 | 3.3164 | 3.7461 | H8 | 1.0965 | 2.3677 | 2.8813 | 3.5552 | 2.8217 | 1.8118 | 1.8165 | 3.7461 | 3.3164 | H9 | 3.3755 | 2.2274 | 1.0188 | 2.4923 | 3.2425 | 4.2605 | 3.3164 | 3.7461 | 1.6707 | H10 | 3.3755 | 2.2274 | 1.0188 | 3.2425 | 2.4923 | 4.2605 | 3.7461 | 3.3164 | 1.6707 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.132 | C1 | S2 | O4 | 108.126 | |
| C1 | S2 | O5 | 108.126 | S2 | C1 | H6 | 106.099 | |
| S2 | C1 | H7 | 107.973 | S2 | C1 | H8 | 107.973 | |
| S2 | N3 | H9 | 107.550 | S2 | N3 | H10 | 107.550 | |
| N3 | S2 | O4 | 107.583 | N3 | S2 | O5 | 107.583 | |
| O4 | S2 | O5 | 121.593 | H6 | C1 | H7 | 111.326 | |
| H6 | C1 | H8 | 111.326 | H7 | C1 | H8 | 111.857 | |
| H9 | N3 | H10 | 110.163 |