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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 | -643.236189 |
| Energy at 298.15K | -643.243907 |
| HF Energy | -642.400875 |
| Nuclear repulsion energy | 274.840270 |
| 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' | 3508 | 3341 | 30.80 | |||
| 2 | A' | 3240 | 3086 | 0.03 | |||
| 3 | A' | 3112 | 2964 | 0.34 | |||
| 4 | A' | 1584 | 1509 | 29.40 | |||
| 5 | A' | 1452 | 1383 | 5.97 | |||
| 6 | A' | 1342 | 1278 | 15.93 | |||
| 7 | A' | 1152 | 1097 | 178.10 | |||
| 8 | A' | 980 | 933 | 23.58 | |||
| 9 | A' | 908 | 865 | 84.38 | |||
| 10 | A' | 754 | 718 | 113.38 | |||
| 11 | A' | 717 | 683 | 133.68 | |||
| 12 | A' | 489 | 465 | 51.33 | |||
| 13 | A' | 464 | 442 | 17.83 | |||
| 14 | A' | 293 | 279 | 4.10 | |||
| 15 | A" | 3624 | 3452 | 41.97 | |||
| 16 | A" | 3250 | 3096 | 0.05 | |||
| 17 | A" | 1453 | 1384 | 0.54 | |||
| 18 | A" | 1370 | 1305 | 220.29 | |||
| 19 | A" | 1105 | 1052 | 7.32 | |||
| 20 | A" | 962 | 916 | 1.00 | |||
| 21 | A" | 386 | 368 | 0.63 | |||
| 22 | A" | 315 | 300 | 2.73 | |||
| 23 | A" | 226 | 216 | 0.53 | |||
| 24 | A" | 149 | 142 | 46.54 |
| A | B | C |
|---|---|---|
| 0.15194 | 0.14376 | 0.14114 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.673 | -0.030 | 0.000 |
| S2 | 0.108 | -0.141 | 0.000 |
| N3 | 0.528 | 1.511 | 0.000 |
| O4 | 0.528 | -0.712 | 1.293 |
| O5 | 0.528 | -0.712 | -1.293 |
| H6 | -2.052 | -1.063 | 0.000 |
| H7 | -1.990 | 0.501 | 0.907 |
| H8 | -1.990 | 0.501 | -0.907 |
| H9 | 1.107 | 1.662 | 0.831 |
| H10 | 1.107 | 1.662 | -0.831 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7842 | 2.6867 | 2.6421 | 2.6421 | 1.0998 | 1.0983 | 1.0983 | 3.3597 | 3.3597 | S2 | 1.7842 | 1.7049 | 1.4748 | 1.4748 | 2.3482 | 2.3738 | 2.3738 | 2.2236 | 2.2236 | N3 | 2.6867 | 1.7049 | 2.5720 | 2.5720 | 3.6441 | 2.8598 | 2.8598 | 1.0248 | 1.0248 | O4 | 2.6421 | 1.4748 | 2.5720 | 2.5867 | 2.9071 | 2.8211 | 3.5570 | 2.4877 | 3.2388 | O5 | 2.6421 | 1.4748 | 2.5720 | 2.5867 | 2.9071 | 3.5570 | 2.8211 | 3.2388 | 2.4877 | H6 | 1.0998 | 2.3482 | 3.6441 | 2.9071 | 2.9071 | 1.8093 | 1.8093 | 4.2545 | 4.2545 | H7 | 1.0983 | 2.3738 | 2.8598 | 2.8211 | 3.5570 | 1.8093 | 1.8146 | 3.3084 | 3.7366 | H8 | 1.0983 | 2.3738 | 2.8598 | 3.5570 | 2.8211 | 1.8093 | 1.8146 | 3.7366 | 3.3084 | H9 | 3.3597 | 2.2236 | 1.0248 | 2.4877 | 3.2388 | 4.2545 | 3.3084 | 3.7366 | 1.6628 | H10 | 3.3597 | 2.2236 | 1.0248 | 3.2388 | 2.4877 | 4.2545 | 3.7366 | 3.3084 | 1.6628 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 100.691 | C1 | S2 | O4 | 107.956 | |
| C1 | S2 | O5 | 107.956 | S2 | C1 | H6 | 106.603 | |
| S2 | C1 | H7 | 108.534 | S2 | C1 | H8 | 108.534 | |
| S2 | N3 | H9 | 106.419 | S2 | N3 | H10 | 106.419 | |
| N3 | S2 | O4 | 107.758 | N3 | S2 | O5 | 107.758 | |
| O4 | S2 | O5 | 122.562 | H6 | C1 | H7 | 110.798 | |
| H6 | C1 | H8 | 110.798 | H7 | C1 | H8 | 111.403 | |
| H9 | N3 | H10 | 108.432 |