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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 | -643.212864 |
| Energy at 298.15K | -643.220704 |
| HF Energy | -642.384966 |
| Nuclear repulsion energy | 276.632708 |
| 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' | 3523 | 3355 | 35.39 | |||
| 2 | A' | 3210 | 3057 | 0.43 | |||
| 3 | A' | 3107 | 2959 | 0.30 | |||
| 4 | A' | 1659 | 1580 | 48.22 | |||
| 5 | A' | 1505 | 1433 | 6.70 | |||
| 6 | A' | 1424 | 1356 | 15.01 | |||
| 7 | A' | 1160 | 1105 | 186.81 | |||
| 8 | A' | 1040 | 990 | 27.14 | |||
| 9 | A' | 938 | 894 | 112.38 | |||
| 10 | A' | 765 | 729 | 45.92 | |||
| 11 | A' | 731 | 697 | 220.19 | |||
| 12 | A' | 505 | 481 | 45.84 | |||
| 13 | A' | 481 | 458 | 25.66 | |||
| 14 | A' | 298 | 284 | 5.35 | |||
| 15 | A" | 3631 | 3458 | 44.03 | |||
| 16 | A" | 3219 | 3065 | 0.70 | |||
| 17 | A" | 1505 | 1433 | 2.44 | |||
| 18 | A" | 1385 | 1319 | 232.23 | |||
| 19 | A" | 1145 | 1091 | 4.92 | |||
| 20 | A" | 1026 | 977 | 0.78 | |||
| 21 | A" | 404 | 385 | 0.03 | |||
| 22 | A" | 332 | 316 | 3.97 | |||
| 23 | A" | 236 | 224 | 0.67 | |||
| 24 | A" | 167 | 159 | 49.50 |
| A | B | C |
|---|---|---|
| 0.15548 | 0.14485 | 0.14204 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.672 | -0.057 | 0.000 |
| S2 | 0.106 | -0.134 | 0.000 |
| N3 | 0.532 | 1.495 | 0.000 |
| O4 | 0.532 | -0.702 | 1.279 |
| O5 | 0.532 | -0.702 | -1.279 |
| H6 | -2.040 | -1.086 | 0.000 |
| H7 | -2.003 | 0.467 | 0.899 |
| H8 | -2.003 | 0.467 | -0.899 |
| H9 | 1.073 | 1.704 | 0.839 |
| H10 | 1.073 | 1.704 | -0.839 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7789 | 2.6950 | 2.6284 | 2.6284 | 1.0936 | 1.0923 | 1.0923 | 3.3665 | 3.3665 | S2 | 1.7789 | 1.6838 | 1.4627 | 1.4627 | 2.3474 | 2.3698 | 2.3698 | 2.2398 | 2.2398 | N3 | 2.6950 | 1.6838 | 2.5415 | 2.5415 | 3.6439 | 2.8793 | 2.8793 | 1.0195 | 1.0195 | O4 | 2.6284 | 1.4627 | 2.5415 | 2.5577 | 2.8984 | 2.8172 | 3.5408 | 2.5043 | 3.2500 | O5 | 2.6284 | 1.4627 | 2.5415 | 2.5577 | 2.8984 | 3.5408 | 2.8172 | 3.2500 | 2.5043 | H6 | 1.0936 | 2.3474 | 3.6439 | 2.8984 | 2.8984 | 1.7955 | 1.7955 | 4.2634 | 4.2634 | H7 | 1.0923 | 2.3698 | 2.8793 | 2.8172 | 3.5408 | 1.7955 | 1.7988 | 3.3152 | 3.7428 | H8 | 1.0923 | 2.3698 | 2.8793 | 3.5408 | 2.8172 | 1.7955 | 1.7988 | 3.7428 | 3.3152 | H9 | 3.3665 | 2.2398 | 1.0195 | 2.5043 | 3.2500 | 4.2634 | 3.3152 | 3.7428 | 1.6776 | H10 | 3.3665 | 2.2398 | 1.0195 | 3.2500 | 2.5043 | 4.2634 | 3.7428 | 3.3152 | 1.6776 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.173 | C1 | S2 | O4 | 107.959 | |
| C1 | S2 | O5 | 107.959 | S2 | C1 | H6 | 107.190 | |
| S2 | C1 | H7 | 108.895 | S2 | C1 | H8 | 108.895 | |
| S2 | N3 | H9 | 109.430 | S2 | N3 | H10 | 109.430 | |
| N3 | S2 | O4 | 107.541 | N3 | S2 | O5 | 107.541 | |
| O4 | S2 | O5 | 121.927 | H6 | C1 | H7 | 110.451 | |
| H6 | C1 | H8 | 110.451 | H7 | C1 | H8 | 110.861 | |
| H9 | N3 | H10 | 110.720 |