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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 | -627.531236 |
| Energy at 298.15K | -627.537370 |
| Nuclear repulsion energy | 279.671192 |
| 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' | 3341 | 3124 | 1.01 | |||
| 2 | A' | 3311 | 3096 | 5.33 | |||
| 3 | A' | 3240 | 3030 | 6.06 | |||
| 4 | A' | 1755 | 1641 | 2.62 | |||
| 5 | A' | 1493 | 1396 | 23.65 | |||
| 6 | A' | 1360 | 1271 | 6.46 | |||
| 7 | A' | 1093 | 1023 | 57.57 | |||
| 8 | A' | 1090 | 1019 | 22.18 | |||
| 9 | A' | 1030 | 963 | 13.47 | |||
| 10 | A' | 770 | 720 | 4.48 | |||
| 11 | A' | 739 | 691 | 72.40 | |||
| 12 | A' | 636 | 595 | 1.44 | |||
| 13 | A' | 473 | 443 | 1.46 | |||
| 14 | A' | 286 | 268 | 6.79 | |||
| 15 | A' | 202 | 189 | 6.00 | |||
| 16 | A' | 89 | 83 | 1.29 | |||
| 17 | A" | 3340 | 3124 | 3.04 | |||
| 18 | A" | 3308 | 3093 | 6.07 | |||
| 19 | A" | 3239 | 3029 | 5.24 | |||
| 20 | A" | 1745 | 1632 | 8.90 | |||
| 21 | A" | 1490 | 1394 | 2.38 | |||
| 22 | A" | 1340 | 1253 | 32.09 | |||
| 23 | A" | 1090 | 1019 | 35.25 | |||
| 24 | A" | 1078 | 1008 | 18.33 | |||
| 25 | A" | 1026 | 960 | 16.57 | |||
| 26 | A" | 660 | 617 | 5.76 | |||
| 27 | A" | 623 | 582 | 8.88 | |||
| 28 | A" | 457 | 428 | 5.51 | |||
| 29 | A" | 246 | 230 | 15.79 | |||
| 30 | A" | 142 | 133 | 0.59 |
| A | B | C |
|---|---|---|
| 0.15093 | 0.07090 | 0.06396 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.580 | -0.597 | 0.000 |
| O2 | 1.337 | 0.925 | 0.000 |
| C3 | -0.625 | -0.499 | 1.408 |
| C4 | -0.625 | -0.499 | -1.408 |
| C5 | -0.625 | 0.569 | 2.197 |
| C6 | -0.625 | 0.569 | -2.197 |
| H7 | -1.250 | -1.375 | 1.511 |
| H8 | -1.250 | -1.375 | -1.511 |
| H9 | -1.296 | 0.641 | 3.044 |
| H10 | -1.296 | 0.641 | -3.044 |
| H11 | 0.057 | 1.389 | 2.004 |
| H12 | 0.057 | 1.389 | -2.004 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.6996 | 1.8556 | 1.8556 | 2.7633 | 2.7633 | 2.4972 | 2.4972 | 3.7837 | 3.7837 | 2.8693 | 2.8693 | O2 | 1.6996 | 2.8034 | 2.8034 | 2.9667 | 2.9667 | 3.7770 | 3.7770 | 4.0347 | 4.0347 | 2.4227 | 2.4227 | C3 | 1.8556 | 2.8034 | 2.8170 | 1.3277 | 3.7605 | 1.0815 | 3.1113 | 2.1039 | 4.6450 | 2.0941 | 3.9592 | C4 | 1.8556 | 2.8034 | 2.8170 | 3.7605 | 1.3277 | 3.1113 | 1.0815 | 4.6450 | 2.1039 | 3.9592 | 2.0941 | C5 | 2.7633 | 2.9667 | 1.3277 | 3.7605 | 4.3942 | 2.1548 | 4.2330 | 1.0832 | 5.2844 | 1.0839 | 4.3342 | C6 | 2.7633 | 2.9667 | 3.7605 | 1.3277 | 4.3942 | 4.2330 | 2.1548 | 5.2844 | 1.0832 | 4.3342 | 1.0839 | H7 | 2.4972 | 3.7770 | 1.0815 | 3.1113 | 2.1548 | 4.2330 | 3.0211 | 2.5338 | 4.9813 | 3.0977 | 4.6587 | H8 | 2.4972 | 3.7770 | 3.1113 | 1.0815 | 4.2330 | 2.1548 | 3.0211 | 4.9813 | 2.5338 | 4.6587 | 3.0977 | H9 | 3.7837 | 4.0347 | 2.1039 | 4.6450 | 1.0832 | 5.2844 | 2.5338 | 4.9813 | 6.0881 | 1.8634 | 5.2794 | H10 | 3.7837 | 4.0347 | 4.6450 | 2.1039 | 5.2844 | 1.0832 | 4.9813 | 2.5338 | 6.0881 | 5.2794 | 1.8634 | H11 | 2.8693 | 2.4227 | 2.0941 | 3.9592 | 1.0839 | 4.3342 | 3.0977 | 4.6587 | 1.8634 | 5.2794 | 4.0077 | H12 | 2.8693 | 2.4227 | 3.9592 | 2.0941 | 4.3342 | 1.0839 | 4.6587 | 3.0977 | 5.2794 | 1.8634 | 4.0077 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 119.548 | S1 | C3 | H7 | 113.855 | |
| S1 | C4 | C6 | 119.548 | S1 | C4 | H8 | 113.855 | |
| O2 | S1 | C3 | 104.012 | O2 | S1 | C4 | 104.012 | |
| C3 | S1 | C4 | 98.761 | C3 | C5 | H9 | 121.203 | |
| C3 | C5 | H11 | 120.197 | C4 | C6 | H10 | 121.203 | |
| C4 | C6 | H12 | 120.197 | C5 | C3 | H7 | 126.565 | |
| C6 | C4 | H8 | 126.565 | H9 | C5 | H11 | 118.600 | |
| H10 | C6 | H12 | 118.600 |