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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 | -60.159483 |
| Energy at 298.15K | -60.167279 |
| HF Energy | -59.337983 |
| Nuclear repulsion energy | 109.643184 |
| 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' | 3498 | 3333 | 32.57 | |||
| 2 | A' | 3226 | 3074 | 0.46 | |||
| 3 | A' | 3099 | 2952 | 1.02 | |||
| 4 | A' | 1653 | 1575 | 49.78 | |||
| 5 | A' | 1491 | 1421 | 7.31 | |||
| 6 | A' | 1400 | 1334 | 14.10 | |||
| 7 | A' | 1138 | 1084 | 194.67 | |||
| 8 | A' | 1019 | 971 | 16.60 | |||
| 9 | A' | 915 | 872 | 88.97 | |||
| 10 | A' | 765 | 729 | 169.10 | |||
| 11 | A' | 721 | 687 | 88.10 | |||
| 12 | A' | 488 | 465 | 48.06 | |||
| 13 | A' | 459 | 437 | 15.81 | |||
| 14 | A' | 288 | 275 | 5.05 | |||
| 15 | A" | 3616 | 3445 | 41.06 | |||
| 16 | A" | 3235 | 3083 | 0.68 | |||
| 17 | A" | 1492 | 1422 | 3.46 | |||
| 18 | A" | 1349 | 1285 | 262.30 | |||
| 19 | A" | 1126 | 1073 | 10.73 | |||
| 20 | A" | 1006 | 958 | 0.27 | |||
| 21 | A" | 389 | 370 | 0.00 | |||
| 22 | A" | 325 | 310 | 4.64 | |||
| 23 | A" | 234 | 223 | 2.42 | |||
| 24 | A" | 184 | 176 | 48.42 |
| A | B | C |
|---|---|---|
| 0.15182 | 0.14228 | 0.13939 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.689 | -0.048 | 0.000 |
| S2 | 0.106 | -0.139 | 0.000 |
| N3 | 0.535 | 1.513 | 0.000 |
| O4 | 0.535 | -0.710 | 1.296 |
| O5 | 0.535 | -0.710 | -1.296 |
| H6 | -2.053 | -1.077 | 0.000 |
| H7 | -2.004 | 0.479 | 0.901 |
| H8 | -2.004 | 0.479 | -0.901 |
| H9 | 1.091 | 1.697 | 0.838 |
| H10 | 1.091 | 1.697 | -0.838 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7967 | 2.7172 | 2.6575 | 2.6575 | 1.0920 | 1.0907 | 1.0907 | 3.3870 | 3.3870 | S2 | 1.7967 | 1.7069 | 1.4794 | 1.4794 | 2.3543 | 2.3762 | 2.3762 | 2.2453 | 2.2453 | N3 | 2.7172 | 1.7069 | 2.5727 | 2.5727 | 3.6622 | 2.8865 | 2.8865 | 1.0219 | 1.0219 | O4 | 2.6575 | 1.4794 | 2.5727 | 2.5911 | 2.9180 | 2.8315 | 3.5621 | 2.5115 | 3.2634 | O5 | 2.6575 | 1.4794 | 2.5727 | 2.5911 | 2.9180 | 3.5621 | 2.8315 | 3.2634 | 2.5115 | H6 | 1.0920 | 2.3543 | 3.6622 | 2.9180 | 2.9180 | 1.7990 | 1.7990 | 4.2759 | 4.2759 | H7 | 1.0907 | 2.3762 | 2.8865 | 2.8315 | 3.5621 | 1.7990 | 1.8027 | 3.3269 | 3.7535 | H8 | 1.0907 | 2.3762 | 2.8865 | 3.5621 | 2.8315 | 1.7990 | 1.8027 | 3.7535 | 3.3269 | H9 | 3.3870 | 2.2453 | 1.0219 | 2.5115 | 3.2634 | 4.2759 | 3.3269 | 3.7535 | 1.6756 | H10 | 3.3870 | 2.2453 | 1.0219 | 3.2634 | 2.5115 | 4.2759 | 3.7535 | 3.3269 | 1.6756 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.679 | C1 | S2 | O4 | 108.028 | |
| C1 | S2 | O5 | 108.028 | S2 | C1 | H6 | 106.613 | |
| S2 | C1 | H7 | 108.269 | S2 | C1 | H8 | 108.269 | |
| S2 | N3 | H9 | 108.095 | S2 | N3 | H10 | 108.095 | |
| N3 | S2 | O4 | 107.475 | N3 | S2 | O5 | 107.475 | |
| O4 | S2 | O5 | 122.259 | H6 | C1 | H7 | 111.016 | |
| H6 | C1 | H8 | 111.016 | H7 | C1 | H8 | 111.458 | |
| H9 | N3 | H10 | 110.132 |