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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 | -639.468947 |
| Energy at 298.15K | -639.476154 |
| HF Energy | -638.930468 |
| Nuclear repulsion energy | 261.764051 |
| 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' | 3382 | 3229 | 18.36 | |||
| 2 | A' | 3253 | 3106 | 0.32 | |||
| 3 | A' | 3138 | 2996 | 0.04 | |||
| 4 | A' | 1658 | 1583 | 36.23 | |||
| 5 | A' | 1538 | 1469 | 12.13 | |||
| 6 | A' | 1437 | 1372 | 7.57 | |||
| 7 | A' | 1067 | 1019 | 65.94 | |||
| 8 | A' | 997 | 952 | 82.48 | |||
| 9 | A' | 917 | 875 | 100.13 | |||
| 10 | A' | 660 | 630 | 62.26 | |||
| 11 | A' | 594 | 567 | 186.61 | |||
| 12 | A' | 439 | 419 | 12.37 | |||
| 13 | A' | 370 | 353 | 55.42 | |||
| 14 | A' | 260 | 248 | 3.02 | |||
| 15 | A" | 3513 | 3355 | 23.27 | |||
| 16 | A" | 3258 | 3111 | 0.42 | |||
| 17 | A" | 1548 | 1478 | 10.37 | |||
| 18 | A" | 1246 | 1189 | 106.22 | |||
| 19 | A" | 1063 | 1015 | 14.07 | |||
| 20 | A" | 1013 | 968 | 0.13 | |||
| 21 | A" | 320 | 305 | 0.12 | |||
| 22 | A" | 254 | 243 | 11.42 | |||
| 23 | A" | 179 | 171 | 0.68 | |||
| 24 | A" | 144 | 138 | 59.21 |
| A | B | C |
|---|---|---|
| 0.13478 | 0.13034 | 0.12996 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.542 | 1.663 | 0.000 |
| S2 | -0.119 | -0.143 | 0.000 |
| N3 | 1.660 | 0.029 | 0.000 |
| O4 | -0.542 | -0.812 | 1.361 |
| O5 | -0.542 | -0.812 | -1.361 |
| H6 | -1.627 | 1.757 | 0.000 |
| H7 | -0.099 | 2.086 | 0.900 |
| H8 | -0.099 | 2.086 | -0.900 |
| H9 | 2.022 | -0.421 | 0.851 |
| H10 | 2.022 | -0.421 | -0.851 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.8544 | 2.7418 | 2.8240 | 2.8240 | 1.0890 | 1.0884 | 1.0884 | 3.4115 | 3.4115 | S2 | 1.8544 | 1.7873 | 1.5743 | 1.5743 | 2.4252 | 2.4035 | 2.4035 | 2.3207 | 2.3207 | N3 | 2.7418 | 1.7873 | 2.7216 | 2.7216 | 3.7132 | 2.8520 | 2.8520 | 1.0284 | 1.0284 | O4 | 2.8240 | 1.5743 | 2.7216 | 2.7220 | 3.1026 | 2.9673 | 3.7017 | 2.6430 | 3.4087 | O5 | 2.8240 | 1.5743 | 2.7216 | 2.7220 | 3.1026 | 3.7017 | 2.9673 | 3.4087 | 2.6430 | H6 | 1.0890 | 2.4252 | 3.7132 | 3.1026 | 3.1026 | 1.8033 | 1.8033 | 4.3334 | 4.3334 | H7 | 1.0884 | 2.4035 | 2.8520 | 2.9673 | 3.7017 | 1.8033 | 1.7992 | 3.2838 | 3.7210 | H8 | 1.0884 | 2.4035 | 2.8520 | 3.7017 | 2.9673 | 1.8033 | 1.7992 | 3.7210 | 3.2838 | H9 | 3.4115 | 2.3207 | 1.0284 | 2.6430 | 3.4087 | 4.3334 | 3.2838 | 3.7210 | 1.7023 | H10 | 3.4115 | 2.3207 | 1.0284 | 3.4087 | 2.6430 | 4.3334 | 3.7210 | 3.2838 | 1.7023 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 97.661 | C1 | S2 | O4 | 110.637 | |
| C1 | S2 | O5 | 110.637 | S2 | C1 | H6 | 108.131 | |
| S2 | C1 | H7 | 106.602 | S2 | C1 | H8 | 106.602 | |
| S2 | N3 | H9 | 107.954 | S2 | N3 | H10 | 107.954 | |
| N3 | S2 | O4 | 107.947 | N3 | S2 | O5 | 107.947 | |
| O4 | S2 | O5 | 119.655 | H6 | C1 | H7 | 111.833 | |
| H6 | C1 | H8 | 111.833 | H7 | C1 | H8 | 111.498 | |
| H9 | N3 | H10 | 111.711 |