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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 | -643.393726 |
| Energy at 298.15K | -643.401622 |
| HF Energy | -642.495563 |
| Nuclear repulsion energy | 276.960409 |
| 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' | 3574 | 3389 | 37.41 | |||
| 2 | A' | 3222 | 3054 | 0.32 | |||
| 3 | A' | 3112 | 2950 | 0.36 | |||
| 4 | A' | 1622 | 1538 | 43.40 | |||
| 5 | A' | 1483 | 1406 | 5.20 | |||
| 6 | A' | 1406 | 1333 | 10.51 | |||
| 7 | A' | 1163 | 1103 | 204.34 | |||
| 8 | A' | 1018 | 965 | 24.66 | |||
| 9 | A' | 912 | 864 | 113.53 | |||
| 10 | A' | 748 | 709 | 13.49 | |||
| 11 | A' | 729 | 691 | 228.41 | |||
| 12 | A' | 508 | 481 | 60.21 | |||
| 13 | A' | 477 | 452 | 18.71 | |||
| 14 | A' | 298 | 283 | 5.23 | |||
| 15 | A" | 3684 | 3493 | 45.92 | |||
| 16 | A" | 3231 | 3063 | 0.55 | |||
| 17 | A" | 1485 | 1408 | 0.74 | |||
| 18 | A" | 1381 | 1309 | 294.83 | |||
| 19 | A" | 1125 | 1066 | 4.09 | |||
| 20 | A" | 1007 | 955 | 0.41 | |||
| 21 | A" | 409 | 388 | 0.54 | |||
| 22 | A" | 339 | 321 | 2.89 | |||
| 23 | A" | 233 | 221 | 4.38 | |||
| 24 | A" | 185 | 175 | 40.51 |
| A | B | C |
|---|---|---|
| 0.15622 | 0.14466 | 0.14196 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.680 | -0.059 | 0.000 |
| S2 | 0.106 | -0.136 | 0.000 |
| N3 | 0.535 | 1.492 | 0.000 |
| O4 | 0.535 | -0.698 | 1.275 |
| O5 | 0.535 | -0.698 | -1.275 |
| H6 | -2.035 | -1.088 | 0.000 |
| H7 | -2.002 | 0.462 | 0.897 |
| H8 | -2.002 | 0.462 | -0.897 |
| H9 | 1.065 | 1.704 | 0.835 |
| H10 | 1.065 | 1.704 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7876 | 2.7045 | 2.6344 | 2.6344 | 1.0880 | 1.0866 | 1.0866 | 3.3681 | 3.3681 | S2 | 1.7876 | 1.6838 | 1.4582 | 1.4582 | 2.3431 | 2.3675 | 2.3675 | 2.2368 | 2.2368 | N3 | 2.7045 | 1.6838 | 2.5345 | 2.5345 | 3.6418 | 2.8813 | 2.8813 | 1.0117 | 1.0117 | O4 | 2.6344 | 1.4582 | 2.5345 | 2.5508 | 2.8954 | 2.8146 | 3.5355 | 2.4989 | 3.2412 | O5 | 2.6344 | 1.4582 | 2.5345 | 2.5508 | 2.8954 | 3.5355 | 2.8146 | 3.2412 | 2.4989 | H6 | 1.0880 | 2.3431 | 3.6418 | 2.8954 | 2.8954 | 1.7912 | 1.7912 | 4.2549 | 4.2549 | H7 | 1.0866 | 2.3675 | 2.8813 | 2.8146 | 3.5355 | 1.7912 | 1.7948 | 3.3095 | 3.7351 | H8 | 1.0866 | 2.3675 | 2.8813 | 3.5355 | 2.8146 | 1.7912 | 1.7948 | 3.7351 | 3.3095 | H9 | 3.3681 | 2.2368 | 1.0117 | 2.4989 | 3.2412 | 4.2549 | 3.3095 | 3.7351 | 1.6704 | H10 | 3.3681 | 2.2368 | 1.0117 | 3.2412 | 2.4989 | 4.2549 | 3.7351 | 3.3095 | 1.6704 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.313 | C1 | S2 | O4 | 108.079 | |
| C1 | S2 | O5 | 108.079 | S2 | C1 | H6 | 106.596 | |
| S2 | C1 | H7 | 108.437 | S2 | C1 | H8 | 108.437 | |
| S2 | N3 | H9 | 109.630 | S2 | N3 | H10 | 109.630 | |
| N3 | S2 | O4 | 107.320 | N3 | S2 | O5 | 107.320 | |
| O4 | S2 | O5 | 122.001 | H6 | C1 | H7 | 110.914 | |
| H6 | C1 | H8 | 110.914 | H7 | C1 | H8 | 111.364 | |
| H9 | N3 | H10 | 111.293 |