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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 | -643.695695 |
| Energy at 298.15K | -643.688730 |
| HF Energy | -642.389174 |
| Nuclear repulsion energy | 281.352653 |
| 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' | 3761 | 3544 | 60.89 | |||
| 2 | A' | 3348 | 3154 | 1.07 | |||
| 3 | A' | 3250 | 3062 | 1.20 | |||
| 4 | A' | 1771 | 1669 | 60.30 | |||
| 5 | A' | 1598 | 1506 | 5.60 | |||
| 6 | A' | 1532 | 1444 | 14.40 | |||
| 7 | A' | 1260 | 1187 | 244.48 | |||
| 8 | A' | 1108 | 1044 | 37.92 | |||
| 9 | A' | 994 | 936 | 156.79 | |||
| 10 | A' | 822 | 775 | 22.95 | |||
| 11 | A' | 756 | 712 | 269.23 | |||
| 12 | A' | 553 | 521 | 65.51 | |||
| 13 | A' | 536 | 505 | 33.87 | |||
| 14 | A' | 323 | 305 | 5.88 | |||
| 15 | A" | 3874 | 3650 | 77.24 | |||
| 16 | A" | 3359 | 3165 | 1.73 | |||
| 17 | A" | 1599 | 1507 | 1.30 | |||
| 18 | A" | 1486 | 1400 | 326.41 | |||
| 19 | A" | 1221 | 1151 | 2.74 | |||
| 20 | A" | 1096 | 1033 | 0.38 | |||
| 21 | A" | 443 | 417 | 0.24 | |||
| 22 | A" | 364 | 343 | 4.29 | |||
| 23 | A" | 243 | 229 | 1.03 | |||
| 24 | A" | 194 | 183 | 44.67 |
| A | B | C |
|---|---|---|
| 0.15549 | 0.14572 | 0.14252 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.665 | -0.054 | 0.000 |
| S2 | 0.106 | -0.135 | 0.000 |
| N3 | 0.530 | 1.491 | 0.000 |
| O4 | 0.530 | -0.701 | 1.281 |
| O5 | 0.530 | -0.701 | -1.281 |
| H6 | -2.035 | -1.080 | 0.000 |
| H7 | -1.995 | 0.469 | 0.897 |
| H8 | -1.995 | 0.469 | -0.897 |
| H9 | 1.065 | 1.705 | 0.840 |
| H10 | 1.065 | 1.705 | -0.840 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7731 | 2.6835 | 2.6221 | 2.6221 | 1.0909 | 1.0894 | 1.0894 | 3.3545 | 3.3545 | S2 | 1.7731 | 1.6801 | 1.4627 | 1.4627 | 2.3403 | 2.3632 | 2.3632 | 2.2388 | 2.2388 | N3 | 2.6835 | 1.6801 | 2.5385 | 2.5385 | 3.6311 | 2.8671 | 2.8671 | 1.0187 | 1.0187 | O4 | 2.6221 | 1.4627 | 2.5385 | 2.5612 | 2.8914 | 2.8089 | 3.5333 | 2.5046 | 3.2517 | O5 | 2.6221 | 1.4627 | 2.5385 | 2.5612 | 2.8914 | 3.5333 | 2.8089 | 3.2517 | 2.5046 | H6 | 1.0909 | 2.3403 | 3.6311 | 2.8914 | 2.8914 | 1.7905 | 1.7905 | 4.2513 | 4.2513 | H7 | 1.0894 | 2.3632 | 2.8671 | 2.8089 | 3.5333 | 1.7905 | 1.7938 | 3.3007 | 3.7291 | H8 | 1.0894 | 2.3632 | 2.8671 | 3.5333 | 2.8089 | 1.7905 | 1.7938 | 3.7291 | 3.3007 | H9 | 3.3545 | 2.2388 | 1.0187 | 2.5046 | 3.2517 | 4.2513 | 3.3007 | 3.7291 | 1.6791 | H10 | 3.3545 | 2.2388 | 1.0187 | 3.2517 | 2.5046 | 4.2513 | 3.7291 | 3.3007 | 1.6791 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 103.246 | C1 | S2 | O4 | 107.966 | |
| C1 | S2 | O5 | 107.966 | S2 | C1 | H6 | 107.214 | |
| S2 | C1 | H7 | 109.081 | S2 | C1 | H8 | 109.081 | |
| S2 | N3 | H9 | 111.581 | S2 | N3 | H10 | 111.581 | |
| N3 | S2 | O4 | 107.520 | N3 | S2 | O5 | 107.520 | |
| O4 | S2 | O5 | 121.202 | H6 | C1 | H7 | 110.265 | |
| H6 | C1 | H8 | 110.265 | H7 | C1 | H8 | 110.847 | |
| H9 | N3 | H10 | 112.485 |