| |
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 | -643.628291 |
| Energy at 298.15K | -643.636211 |
| HF Energy | -642.557021 |
| Nuclear repulsion energy | 279.734354 |
| 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' | 3565 | 3355 | 39.46 | |||
| 2 | A' | 3196 | 3008 | 0.26 | |||
| 3 | A' | 3092 | 2910 | 0.20 | |||
| 4 | A' | 1615 | 1520 | 36.91 | |||
| 5 | A' | 1477 | 1390 | 4.69 | |||
| 6 | A' | 1377 | 1296 | 17.10 | |||
| 7 | A' | 1200 | 1130 | 168.46 | |||
| 8 | A' | 1004 | 945 | 35.52 | |||
| 9 | A' | 916 | 862 | 105.24 | |||
| 10 | A' | 760 | 716 | 13.37 | |||
| 11 | A' | 698 | 657 | 215.07 | |||
| 12 | A' | 517 | 487 | 52.46 | |||
| 13 | A' | 495 | 466 | 16.50 | |||
| 14 | A' | 303 | 285 | 4.72 | |||
| 15 | A" | 3671 | 3455 | 51.14 | |||
| 16 | A" | 3205 | 3017 | 0.51 | |||
| 17 | A" | 1479 | 1392 | 0.27 | |||
| 18 | A" | 1419 | 1335 | 246.12 | |||
| 19 | A" | 1120 | 1054 | 2.12 | |||
| 20 | A" | 987 | 929 | 0.96 | |||
| 21 | A" | 409 | 385 | 0.04 | |||
| 22 | A" | 338 | 319 | 2.97 | |||
| 23 | A" | 237 | 224 | 2.61 | |||
| 24 | A" | 182 | 171 | 34.02 |
| A | B | C |
|---|---|---|
| 0.15953 | 0.14727 | 0.14518 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.663 | -0.059 | 0.000 |
| S2 | 0.107 | -0.131 | 0.000 |
| N3 | 0.528 | 1.479 | 0.000 |
| O4 | 0.528 | -0.694 | 1.258 |
| O5 | 0.528 | -0.694 | -1.258 |
| H6 | -2.015 | -1.087 | 0.000 |
| H7 | -1.990 | 0.459 | 0.897 |
| H8 | -1.990 | 0.459 | -0.897 |
| H9 | 1.058 | 1.689 | 0.834 |
| H10 | 1.058 | 1.689 | -0.834 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7718 | 2.6770 | 2.6055 | 2.6055 | 1.0872 | 1.0858 | 1.0858 | 3.3398 | 3.3398 | S2 | 1.7718 | 1.6645 | 1.4412 | 1.4412 | 2.3277 | 2.3557 | 2.3557 | 2.2167 | 2.2167 | N3 | 2.6770 | 1.6645 | 2.5111 | 2.5111 | 3.6131 | 2.8605 | 2.8605 | 1.0101 | 1.0101 | O4 | 2.6055 | 1.4412 | 2.5111 | 2.5163 | 2.8646 | 2.7930 | 3.5090 | 2.4782 | 3.2154 | O5 | 2.6055 | 1.4412 | 2.5111 | 2.5163 | 2.8646 | 3.5090 | 2.7930 | 3.2154 | 2.4782 | H6 | 1.0872 | 2.3277 | 3.6131 | 2.8646 | 2.8646 | 1.7880 | 1.7880 | 4.2247 | 4.2247 | H7 | 1.0858 | 2.3557 | 2.8605 | 2.7930 | 3.5090 | 1.7880 | 1.7931 | 3.2867 | 3.7140 | H8 | 1.0858 | 2.3557 | 2.8605 | 3.5090 | 2.7930 | 1.7880 | 1.7931 | 3.7140 | 3.2867 | H9 | 3.3398 | 2.2167 | 1.0101 | 2.4782 | 3.2154 | 4.2247 | 3.2867 | 3.7140 | 1.6681 | H10 | 3.3398 | 2.2167 | 1.0101 | 3.2154 | 2.4782 | 4.2247 | 3.7140 | 3.2867 | 1.6681 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.302 | C1 | S2 | O4 | 107.933 | |
| C1 | S2 | O5 | 107.933 | S2 | C1 | H6 | 106.541 | |
| S2 | C1 | H7 | 108.662 | S2 | C1 | H8 | 108.662 | |
| S2 | N3 | H9 | 109.512 | S2 | N3 | H10 | 109.512 | |
| N3 | S2 | O4 | 107.696 | N3 | S2 | O5 | 107.696 | |
| O4 | S2 | O5 | 121.617 | H6 | C1 | H7 | 110.742 | |
| H6 | C1 | H8 | 110.742 | H7 | C1 | H8 | 111.330 | |
| H9 | N3 | H10 | 111.324 |