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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -599.034637 |
| Energy at 298.15K | -599.042747 |
| HF Energy | -598.540082 |
| Nuclear repulsion energy | 220.394966 |
| 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 | 3668 | 3555 | 75.69 | |||
| 2 | A | 3542 | 3433 | 36.68 | |||
| 3 | A | 3511 | 3403 | 101.85 | |||
| 4 | A | 3461 | 3355 | 0.19 | |||
| 5 | A | 3363 | 3260 | 0.31 | |||
| 6 | A | 1749 | 1696 | 26.56 | |||
| 7 | A | 1668 | 1617 | 181.66 | |||
| 8 | A | 1537 | 1489 | 152.36 | |||
| 9 | A | 1490 | 1444 | 112.47 | |||
| 10 | A | 1324 | 1283 | 173.03 | |||
| 11 | A | 1317 | 1277 | 2.30 | |||
| 12 | A | 1180 | 1143 | 86.01 | |||
| 13 | A | 1001 | 971 | 28.87 | |||
| 14 | A | 908 | 880 | 86.72 | |||
| 15 | A | 786 | 761 | 57.27 | |||
| 16 | A | 765 | 741 | 112.76 | |||
| 17 | A | 645 | 625 | 127.09 | |||
| 18 | A | 606 | 587 | 274.01 | |||
| 19 | A | 541 | 524 | 9.96 | |||
| 20 | A | 482 | 467 | 2.39 | |||
| 21 | A | 389 | 377 | 4.72 | |||
| 22 | A | 350 | 339 | 30.12 | |||
| 23 | A | 300 | 291 | 14.35 | |||
| 24 | A | 136 | 132 | 13.50 |
| A | B | C |
|---|---|---|
| 0.29973 | 0.08171 | 0.06491 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.602 | -1.713 | -0.000 |
| N2 | 0.857 | -0.729 | -0.000 |
| S3 | -1.827 | -0.337 | 0.000 |
| C4 | -0.149 | 0.194 | 0.000 |
| H5 | 1.233 | 1.689 | -0.000 |
| H6 | -0.468 | 2.207 | 0.000 |
| N7 | 0.237 | 1.481 | -0.000 |
| H8 | 2.711 | -0.627 | -0.844 |
| H9 | 2.711 | -0.626 | 0.844 |
| N10 | 2.240 | -0.280 | 0.000 |
| H1 | N2 | S3 | C4 | H5 | H6 | N7 | H8 | H9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0167 | 2.7920 | 2.0500 | 3.4597 | 4.0633 | 3.2152 | 2.5176 | 2.5182 | 2.1761 | N2 | 1.0167 | 2.7127 | 1.3651 | 2.4465 | 3.2208 | 2.2954 | 2.0396 | 2.0397 | 1.4541 | S3 | 2.7920 | 2.7127 | 1.7610 | 3.6701 | 2.8842 | 2.7511 | 4.6253 | 4.6251 | 4.0680 | C4 | 2.0500 | 1.3651 | 1.7610 | 2.0349 | 2.0374 | 1.3432 | 3.0926 | 3.0923 | 2.4355 | H5 | 3.4597 | 2.4465 | 3.6701 | 2.0349 | 1.7783 | 1.0173 | 2.8739 | 2.8731 | 2.2118 | H6 | 4.0633 | 3.2208 | 2.8842 | 2.0374 | 1.7783 | 1.0117 | 4.3418 | 4.3409 | 3.6772 | N7 | 3.2152 | 2.2954 | 2.7511 | 1.3432 | 1.0173 | 1.0117 | 3.3583 | 3.3576 | 2.6677 | H8 | 2.5176 | 2.0396 | 4.6253 | 3.0926 | 2.8739 | 4.3418 | 3.3583 | 1.6879 | 1.0265 | H9 | 2.5182 | 2.0397 | 4.6251 | 3.0923 | 2.8731 | 4.3409 | 3.3576 | 1.6879 | 1.0265 | N10 | 2.1761 | 1.4541 | 4.0680 | 2.4355 | 2.2118 | 3.6772 | 2.6677 | 1.0265 | 1.0265 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | C4 | 118.050 | H1 | N2 | N10 | 122.472 | |
| N2 | C4 | S3 | 119.861 | N2 | C4 | N7 | 115.885 | |
| N2 | N10 | H8 | 109.402 | N2 | N10 | H9 | 109.414 | |
| S3 | C4 | N7 | 124.254 | C4 | N2 | N10 | 119.478 | |
| C4 | N7 | H5 | 118.436 | C4 | N7 | H6 | 119.132 | |
| H5 | N7 | H6 | 122.432 | H8 | N10 | H9 | 110.611 |