| |
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 |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | -0.136877 |
| HF Energy | -0.136877 |
| Nuclear repulsion energy | 134.672595 |
| 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' | 2828 | 3005 | 137.17 | |||
| 2 | A' | 2791 | 2965 | 173.19 | |||
| 3 | A' | 2678 | 2845 | 183.57 | |||
| 4 | A' | 1583 | 1682 | 46.84 | |||
| 5 | A' | 1301 | 1382 | 207.90 | |||
| 6 | A' | 1201 | 1276 | 168.89 | |||
| 7 | A' | 1044 | 1109 | 538.19 | |||
| 8 | A' | 971 | 1032 | 325.20 | |||
| 9 | A' | 886 | 941 | 269.89 | |||
| 10 | A' | 816 | 866 | 85.79 | |||
| 11 | A' | 688 | 731 | 277.33 | |||
| 12 | A' | 436 | 464 | 151.95 | |||
| 13 | A' | 424 | 450 | 102.68 | |||
| 14 | A' | 256 | 272 | 8.43 | |||
| 15 | A" | 2797 | 2972 | 187.19 | |||
| 16 | A" | 2680 | 2848 | 170.96 | |||
| 17 | A" | 1219 | 1295 | 776.60 | |||
| 18 | A" | 1186 | 1260 | 54.41 | |||
| 19 | A" | 998 | 1060 | 7.38 | |||
| 20 | A" | 944 | 1003 | 9.05 | |||
| 21 | A" | 348 | 370 | 30.84 | |||
| 22 | A" | 278 | 296 | 0.02 | |||
| 23 | A" | 212 | 226 | 38.27 | |||
| 24 | A" | 58i | 62i | 0.01 |
| A | B | C |
|---|---|---|
| 0.15736 | 0.14246 | 0.14210 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.524 | 1.567 | 0.000 |
| S2 | -0.122 | -0.127 | 0.000 |
| N3 | 1.600 | -0.124 | 0.000 |
| O4 | -0.524 | -0.719 | 1.256 |
| O5 | -0.524 | -0.719 | -1.256 |
| H6 | -1.610 | 1.746 | 0.000 |
| H7 | -0.135 | 2.105 | 0.877 |
| H8 | -0.135 | 2.105 | -0.877 |
| H9 | 2.078 | -0.475 | 0.827 |
| H10 | 2.078 | -0.475 | -0.827 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7408 | 2.7146 | 2.6081 | 2.6081 | 1.1008 | 1.1007 | 1.1007 | 3.4094 | 3.4094 | S2 | 1.7408 | 1.7221 | 1.4457 | 1.4457 | 2.3924 | 2.3988 | 2.3988 | 2.3764 | 2.3764 | N3 | 2.7146 | 1.7221 | 2.5385 | 2.5385 | 3.7151 | 2.9579 | 2.9579 | 1.0181 | 1.0181 | O4 | 2.6081 | 1.4457 | 2.5385 | 2.5125 | 2.9723 | 2.8762 | 3.5611 | 2.6488 | 3.3428 | O5 | 2.6081 | 1.4457 | 2.5385 | 2.5125 | 2.9723 | 3.5611 | 2.8762 | 3.3428 | 2.6488 | H6 | 1.1008 | 2.3924 | 3.7151 | 2.9723 | 2.9723 | 1.7537 | 1.7537 | 4.3842 | 4.3842 | H7 | 1.1007 | 2.3988 | 2.9579 | 2.8762 | 3.5611 | 1.7537 | 1.7547 | 3.3997 | 3.8029 | H8 | 1.1007 | 2.3988 | 2.9579 | 3.5611 | 2.8762 | 1.7537 | 1.7547 | 3.8029 | 3.3997 | H9 | 3.4094 | 2.3764 | 1.0181 | 2.6488 | 3.3428 | 4.3842 | 3.3997 | 3.8029 | 1.6550 | H10 | 3.4094 | 2.3764 | 1.0181 | 3.3428 | 2.6488 | 4.3842 | 3.8029 | 3.3997 | 1.6550 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 103.241 | C1 | S2 | O4 | 109.521 | |
| C1 | S2 | O5 | 109.521 | S2 | C1 | H6 | 112.737 | |
| S2 | C1 | H7 | 113.246 | S2 | C1 | H8 | 113.246 | |
| S2 | N3 | H9 | 117.981 | S2 | N3 | H10 | 117.981 | |
| N3 | S2 | O4 | 106.189 | N3 | S2 | O5 | 106.189 | |
| O4 | S2 | O5 | 120.674 | H6 | C1 | H7 | 105.605 | |
| H6 | C1 | H8 | 105.605 | H7 | C1 | H8 | 105.704 | |
| H9 | N3 | H10 | 108.729 |