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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 | -643.329328 |
| Energy at 298.15K | -643.337305 |
| HF Energy | -642.465871 |
| Nuclear repulsion energy | 279.185000 |
| 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' | 3586 | 3425 | 36.89 | |||
| 2 | A' | 3193 | 3049 | 0.38 | |||
| 3 | A' | 3089 | 2950 | 0.44 | |||
| 4 | A' | 1697 | 1621 | 55.90 | |||
| 5 | A' | 1489 | 1422 | 8.00 | |||
| 6 | A' | 1420 | 1356 | 25.60 | |||
| 7 | A' | 1191 | 1137 | 216.98 | |||
| 8 | A' | 1036 | 990 | 33.84 | |||
| 9 | A' | 935 | 893 | 128.02 | |||
| 10 | A' | 772 | 737 | 11.28 | |||
| 11 | A' | 722 | 690 | 264.05 | |||
| 12 | A' | 522 | 499 | 57.56 | |||
| 13 | A' | 495 | 473 | 18.76 | |||
| 14 | A' | 308 | 294 | 5.17 | |||
| 15 | A" | 3691 | 3525 | 42.90 | |||
| 16 | A" | 3204 | 3061 | 0.62 | |||
| 17 | A" | 1488 | 1421 | 1.02 | |||
| 18 | A" | 1418 | 1354 | 292.50 | |||
| 19 | A" | 1163 | 1110 | 1.93 | |||
| 20 | A" | 1018 | 972 | 1.19 | |||
| 21 | A" | 419 | 400 | 0.00 | |||
| 22 | A" | 345 | 329 | 3.43 | |||
| 23 | A" | 239 | 228 | 1.56 | |||
| 24 | A" | 192 | 183 | 42.61 |
| A | B | C |
|---|---|---|
| 0.15884 | 0.14688 | 0.14449 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.664 | -0.061 | 0.000 |
| S2 | 0.109 | -0.135 | 0.000 |
| N3 | 0.529 | 1.479 | 0.000 |
| O4 | 0.529 | -0.693 | 1.262 |
| O5 | 0.529 | -0.693 | -1.262 |
| H6 | -2.028 | -1.091 | 0.000 |
| H7 | -1.995 | 0.460 | 0.899 |
| H8 | -1.995 | 0.460 | -0.899 |
| H9 | 1.044 | 1.717 | 0.837 |
| H10 | 1.044 | 1.717 | -0.837 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7747 | 2.6800 | 2.6081 | 2.6081 | 1.0920 | 1.0903 | 1.0903 | 3.3461 | 3.3461 | S2 | 1.7747 | 1.6678 | 1.4426 | 1.4426 | 2.3409 | 2.3641 | 2.3641 | 2.2369 | 2.2369 | N3 | 2.6800 | 1.6678 | 2.5123 | 2.5123 | 3.6251 | 2.8666 | 2.8666 | 1.0112 | 1.0112 | O4 | 2.6081 | 1.4426 | 2.5123 | 2.5247 | 2.8789 | 2.7984 | 3.5170 | 2.5006 | 3.2373 | O5 | 2.6081 | 1.4426 | 2.5123 | 2.5247 | 2.8789 | 3.5170 | 2.7984 | 3.2373 | 2.5006 | H6 | 1.0920 | 2.3409 | 3.6251 | 2.8789 | 2.8789 | 1.7926 | 1.7926 | 4.2449 | 4.2449 | H7 | 1.0903 | 2.3641 | 2.8666 | 2.7984 | 3.5170 | 1.7926 | 1.7976 | 3.2894 | 3.7188 | H8 | 1.0903 | 2.3641 | 2.8666 | 3.5170 | 2.7984 | 1.7926 | 1.7976 | 3.7188 | 3.2894 | H9 | 3.3461 | 2.2369 | 1.0112 | 2.5006 | 3.2373 | 4.2449 | 3.2894 | 3.7188 | 1.6742 | H10 | 3.3461 | 2.2369 | 1.0112 | 3.2373 | 2.5006 | 4.2449 | 3.7188 | 3.2894 | 1.6742 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.202 | C1 | S2 | O4 | 107.867 | |
| C1 | S2 | O5 | 107.867 | S2 | C1 | H6 | 107.066 | |
| S2 | C1 | H7 | 108.849 | S2 | C1 | H8 | 108.849 | |
| S2 | N3 | H9 | 110.834 | S2 | N3 | H10 | 110.834 | |
| N3 | S2 | O4 | 107.525 | N3 | S2 | O5 | 107.525 | |
| O4 | S2 | O5 | 122.096 | H6 | C1 | H7 | 110.459 | |
| H6 | C1 | H8 | 110.459 | H7 | C1 | H8 | 111.046 | |
| H9 | N3 | H10 | 111.751 |