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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | 0.011523 |
| HF Energy | 0.011523 |
| Nuclear repulsion energy | 81.516784 |
| 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 | 3521 | 3357 | 170.40 | |||
| 2 | A | 3488 | 3325 | 130.72 | |||
| 3 | A | 3146 | 2999 | 9.52 | |||
| 4 | A | 3054 | 2912 | 15.40 | |||
| 5 | A | 3050 | 2908 | 5.97 | |||
| 6 | A | 1712 | 1632 | 239.64 | |||
| 7 | A | 1600 | 1526 | 269.32 | |||
| 8 | A | 1426 | 1359 | 13.71 | |||
| 9 | A | 1382 | 1318 | 10.93 | |||
| 10 | A | 1374 | 1310 | 163.53 | |||
| 11 | A | 1367 | 1304 | 1.03 | |||
| 12 | A | 1090 | 1039 | 15.54 | |||
| 13 | A | 1075 | 1025 | 3.75 | |||
| 14 | A | 1062 | 1012 | 0.60 | |||
| 15 | A | 809 | 772 | 89.18 | |||
| 16 | A | 554 | 528 | 8.08 | |||
| 17 | A | 520 | 496 | 86.79 | |||
| 18 | A | 450 | 429 | 1.53 | |||
| 19 | A | 404 | 385 | 286.83 | |||
| 20 | A | 353 | 336 | 6.46 | |||
| 21 | A | 88 | 84 | 0.00 |
| A | B | C |
|---|---|---|
| 0.31380 | 0.17743 | 0.11593 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.264 | 0.067 | 0.000 |
| S2 | -1.317 | -0.082 | -0.000 |
| C3 | 1.137 | -1.157 | 0.000 |
| N4 | 0.904 | 1.266 | 0.000 |
| H5 | 0.494 | -2.072 | 0.005 |
| H6 | 1.787 | -1.183 | -0.911 |
| H7 | 1.794 | -1.179 | 0.906 |
| H8 | 1.892 | 1.327 | -0.001 |
| H9 | 0.372 | 2.104 | 0.000 |
| C1 | S2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5888 | 1.5039 | 1.3594 | 2.1508 | 2.1706 | 2.1710 | 2.0582 | 2.0402 | S2 | 1.5888 | 2.6800 | 2.5991 | 2.6902 | 3.4174 | 3.4212 | 3.5052 | 2.7635 | C3 | 1.5039 | 2.6800 | 2.4348 | 1.1182 | 1.1188 | 1.1187 | 2.5960 | 3.3503 | N4 | 1.3594 | 2.5991 | 2.4348 | 3.3630 | 2.7585 | 2.7553 | 0.9895 | 0.9928 | H5 | 2.1508 | 2.6902 | 1.1182 | 3.3630 | 1.8163 | 1.8164 | 3.6747 | 4.1777 | H6 | 2.1706 | 3.4174 | 1.1188 | 2.7585 | 1.8163 | 1.8162 | 2.6720 | 3.6933 | H7 | 2.1710 | 3.4212 | 1.1187 | 2.7553 | 1.8164 | 1.8162 | 2.6664 | 3.6909 | H8 | 2.0582 | 3.5052 | 2.5960 | 0.9895 | 3.6747 | 2.6720 | 2.6664 | 1.7073 | H9 | 2.0402 | 2.7635 | 3.3503 | 0.9928 | 4.1777 | 3.6933 | 3.6909 | 1.7073 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | H5 | 109.344 | C1 | C3 | H6 | 110.857 | |
| C1 | C3 | H7 | 110.891 | C1 | N4 | H8 | 121.589 | |
| C1 | N4 | H9 | 119.494 | S2 | C1 | C3 | 120.102 | |
| S2 | C1 | N4 | 123.487 | C3 | C1 | N4 | 116.410 | |
| H5 | C3 | H6 | 108.575 | H5 | C3 | H7 | 108.583 | |
| H6 | C3 | H7 | 108.531 | H8 | N4 | H9 | 118.918 |