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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 | -643.404748 |
| Energy at 298.15K | -643.412605 |
| HF Energy | -642.494807 |
| Nuclear repulsion energy | 276.296077 |
| 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' | 3560 | 3398 | 34.91 | |||
| 2 | A' | 3214 | 3068 | 0.42 | |||
| 3 | A' | 3105 | 2964 | 0.51 | |||
| 4 | A' | 1617 | 1543 | 40.70 | |||
| 5 | A' | 1480 | 1413 | 5.06 | |||
| 6 | A' | 1400 | 1337 | 8.46 | |||
| 7 | A' | 1142 | 1090 | 195.11 | |||
| 8 | A' | 1015 | 968 | 22.50 | |||
| 9 | A' | 908 | 867 | 106.64 | |||
| 10 | A' | 742 | 708 | 56.99 | |||
| 11 | A' | 726 | 692 | 179.00 | |||
| 12 | A' | 500 | 477 | 57.85 | |||
| 13 | A' | 469 | 448 | 18.05 | |||
| 14 | A' | 296 | 282 | 5.28 | |||
| 15 | A" | 3669 | 3502 | 43.62 | |||
| 16 | A" | 3223 | 3076 | 0.65 | |||
| 17 | A" | 1482 | 1415 | 1.16 | |||
| 18 | A" | 1360 | 1298 | 270.98 | |||
| 19 | A" | 1119 | 1068 | 5.57 | |||
| 20 | A" | 1004 | 958 | 0.30 | |||
| 21 | A" | 404 | 386 | 0.46 | |||
| 22 | A" | 335 | 320 | 2.82 | |||
| 23 | A" | 232 | 221 | 4.49 | |||
| 24 | A" | 183 | 175 | 40.83 |
| A | B | C |
|---|---|---|
| 0.15530 | 0.14409 | 0.14132 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.683 | -0.057 | 0.000 |
| S2 | 0.106 | -0.136 | 0.000 |
| N3 | 0.535 | 1.496 | 0.000 |
| O4 | 0.535 | -0.700 | 1.280 |
| O5 | 0.535 | -0.700 | -1.280 |
| H6 | -2.040 | -1.086 | 0.000 |
| H7 | -2.004 | 0.465 | 0.898 |
| H8 | -2.004 | 0.465 | -0.898 |
| H9 | 1.069 | 1.703 | 0.835 |
| H10 | 1.069 | 1.703 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7909 | 2.7086 | 2.6408 | 2.6408 | 1.0883 | 1.0870 | 1.0870 | 3.3725 | 3.3725 | S2 | 1.7909 | 1.6881 | 1.4629 | 1.4629 | 2.3461 | 2.3700 | 2.3700 | 2.2383 | 2.2383 | N3 | 2.7086 | 1.6881 | 2.5417 | 2.5417 | 3.6465 | 2.8837 | 2.8837 | 1.0126 | 1.0126 | O4 | 2.6408 | 1.4629 | 2.5417 | 2.5595 | 2.9014 | 2.8195 | 3.5420 | 2.5015 | 3.2455 | O5 | 2.6408 | 1.4629 | 2.5417 | 2.5595 | 2.9014 | 3.5420 | 2.8195 | 3.2455 | 2.5015 | H6 | 1.0883 | 2.3461 | 3.6465 | 2.9014 | 2.9014 | 1.7922 | 1.7922 | 4.2591 | 4.2591 | H7 | 1.0870 | 2.3700 | 2.8837 | 2.8195 | 3.5420 | 1.7922 | 1.7957 | 3.3134 | 3.7387 | H8 | 1.0870 | 2.3700 | 2.8837 | 3.5420 | 2.8195 | 1.7922 | 1.7957 | 3.7387 | 3.3134 | H9 | 3.3725 | 2.2383 | 1.0126 | 2.5015 | 3.2455 | 4.2591 | 3.3134 | 3.7387 | 1.6704 | H10 | 3.3725 | 2.2383 | 1.0126 | 3.2455 | 2.5015 | 4.2591 | 3.7387 | 3.3134 | 1.6704 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.219 | C1 | S2 | O4 | 108.087 | |
| C1 | S2 | O5 | 108.087 | S2 | C1 | H6 | 106.580 | |
| S2 | C1 | H7 | 108.387 | S2 | C1 | H8 | 108.387 | |
| S2 | N3 | H9 | 109.392 | S2 | N3 | H10 | 109.392 | |
| N3 | S2 | O4 | 107.323 | N3 | S2 | O5 | 107.323 | |
| O4 | S2 | O5 | 122.047 | H6 | C1 | H7 | 110.958 | |
| H6 | C1 | H8 | 110.958 | H7 | C1 | H8 | 111.383 | |
| H9 | N3 | H10 | 111.143 |