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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 |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | 0.032273 |
| HF Energy | 0.032273 |
| Nuclear repulsion energy | 77.536143 |
| 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 | 3528 | 3436 | 6.24 | |||
| 2 | A | 3456 | 3366 | 9.66 | |||
| 3 | A | 3166 | 3083 | 9.12 | |||
| 4 | A | 3071 | 2991 | 9.58 | |||
| 5 | A | 3065 | 2986 | 2.77 | |||
| 6 | A | 1628 | 1586 | 68.89 | |||
| 7 | A | 1416 | 1379 | 157.48 | |||
| 8 | A | 1396 | 1359 | 7.29 | |||
| 9 | A | 1381 | 1346 | 133.05 | |||
| 10 | A | 1369 | 1333 | 77.86 | |||
| 11 | A | 1267 | 1234 | 132.90 | |||
| 12 | A | 1014 | 987 | 8.21 | |||
| 13 | A | 1002 | 976 | 15.22 | |||
| 14 | A | 986 | 960 | 7.65 | |||
| 15 | A | 731 | 712 | 62.59 | |||
| 16 | A | 529 | 515 | 9.29 | |||
| 17 | A | 503 | 490 | 58.80 | |||
| 18 | A | 420 | 409 | 2.07 | |||
| 19 | A | 376 | 367 | 297.69 | |||
| 20 | A | 330 | 322 | 67.61 | |||
| 21 | A | 85 | 83 | 0.01 |
| A | B | C |
|---|---|---|
| 0.31725 | 0.16933 | 0.11284 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.267 | 0.054 | 0.002 |
| S2 | -1.349 | -0.100 | 0.003 |
| C3 | 1.191 | -1.127 | 0.001 |
| N4 | 0.901 | 1.278 | -0.046 |
| H5 | 0.625 | -2.069 | -0.019 |
| H6 | 1.855 | -1.127 | -0.876 |
| H7 | 1.828 | -1.147 | 0.898 |
| H8 | 1.868 | 1.334 | 0.160 |
| H9 | 0.358 | 2.095 | 0.100 |
| C1 | S2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.6237 | 1.4996 | 1.3797 | 2.1532 | 2.1653 | 2.1630 | 2.0560 | 2.0458 | S2 | 1.6237 | 2.7407 | 2.6390 | 2.7894 | 3.4783 | 3.4629 | 3.5259 | 2.7823 | C3 | 1.4996 | 2.7407 | 2.4233 | 1.0993 | 1.1000 | 1.0999 | 2.5572 | 3.3297 | N4 | 1.3797 | 2.6390 | 2.4233 | 3.3590 | 2.7175 | 2.7624 | 0.9905 | 0.9915 | H5 | 2.1532 | 2.7894 | 1.0993 | 3.3590 | 1.7708 | 1.7712 | 3.6274 | 4.1747 | H6 | 2.1653 | 3.4783 | 1.1000 | 2.7175 | 1.7708 | 1.7744 | 2.6698 | 3.6845 | H7 | 2.1630 | 3.4629 | 1.0999 | 2.7624 | 1.7712 | 1.7744 | 2.5885 | 3.6477 | H8 | 2.0560 | 3.5259 | 2.5572 | 0.9905 | 3.6274 | 2.6698 | 2.5885 | 1.6922 | H9 | 2.0458 | 2.7823 | 3.3297 | 0.9915 | 4.1747 | 3.6845 | 3.6477 | 1.6922 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | H5 | 110.950 | C1 | C3 | H6 | 111.888 | |
| C1 | C3 | H7 | 111.704 | C1 | N4 | H8 | 119.415 | |
| C1 | N4 | H9 | 118.329 | S2 | C1 | C3 | 122.642 | |
| S2 | C1 | N4 | 122.757 | C3 | C1 | N4 | 114.560 | |
| H5 | C3 | H6 | 107.245 | H5 | C3 | H7 | 107.290 | |
| H6 | C3 | H7 | 107.522 | H8 | N4 | H9 | 117.242 |