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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 | -628.143571 |
| Energy at 298.15K | -628.149837 |
| Nuclear repulsion energy | 289.020775 |
| 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' | 3335 | 3142 | 0.46 | |||
| 2 | A' | 3265 | 3077 | 6.50 | |||
| 3 | A' | 3230 | 3044 | 2.16 | |||
| 4 | A' | 1713 | 1615 | 1.88 | |||
| 5 | A' | 1455 | 1371 | 11.03 | |||
| 6 | A' | 1320 | 1244 | 0.76 | |||
| 7 | A' | 1091 | 1028 | 85.91 | |||
| 8 | A' | 1037 | 977 | 29.31 | |||
| 9 | A' | 1007 | 949 | 67.18 | |||
| 10 | A' | 966 | 911 | 9.23 | |||
| 11 | A' | 725 | 683 | 63.83 | |||
| 12 | A' | 662 | 624 | 10.84 | |||
| 13 | A' | 501 | 472 | 0.78 | |||
| 14 | A' | 309 | 291 | 2.70 | |||
| 15 | A' | 211 | 199 | 3.52 | |||
| 16 | A' | 94 | 88 | 0.82 | |||
| 17 | A" | 3334 | 3142 | 1.20 | |||
| 18 | A" | 3261 | 3073 | 2.86 | |||
| 19 | A" | 3230 | 3043 | 4.14 | |||
| 20 | A" | 1705 | 1606 | 5.73 | |||
| 21 | A" | 1451 | 1367 | 1.90 | |||
| 22 | A" | 1304 | 1228 | 8.46 | |||
| 23 | A" | 1030 | 971 | 0.80 | |||
| 24 | A" | 1001 | 944 | 50.63 | |||
| 25 | A" | 964 | 909 | 1.80 | |||
| 26 | A" | 688 | 648 | 13.21 | |||
| 27 | A" | 572 | 539 | 5.07 | |||
| 28 | A" | 489 | 460 | 11.65 | |||
| 29 | A" | 259 | 244 | 9.37 | |||
| 30 | A" | 153 | 144 | 0.24 |
| A | B | C |
|---|---|---|
| 0.16695 | 0.07398 | 0.06550 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.589 | -0.506 | 0.000 |
| O2 | 1.280 | 0.841 | 0.000 |
| C3 | -0.612 | -0.485 | 1.333 |
| C4 | -0.612 | -0.485 | -1.333 |
| C5 | -0.612 | 0.514 | 2.217 |
| C6 | -0.612 | 0.514 | -2.217 |
| H7 | -1.261 | -1.350 | 1.386 |
| H8 | -1.261 | -1.350 | -1.386 |
| H9 | -1.305 | 0.520 | 3.047 |
| H10 | -1.305 | 0.520 | -3.047 |
| H11 | 0.079 | 1.339 | 2.109 |
| H12 | 0.079 | 1.339 | -2.109 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5133 | 1.7946 | 1.7946 | 2.7195 | 2.7195 | 2.4611 | 2.4611 | 3.7311 | 3.7311 | 2.8476 | 2.8476 | O2 | 1.5133 | 2.6672 | 2.6672 | 2.9328 | 2.9328 | 3.6304 | 3.6304 | 4.0085 | 4.0085 | 2.4774 | 2.4774 | C3 | 1.7946 | 2.6672 | 2.6662 | 1.3332 | 3.6876 | 1.0835 | 2.9261 | 2.1035 | 4.5465 | 2.0987 | 3.9560 | C4 | 1.7946 | 2.6672 | 2.6662 | 3.6876 | 1.3332 | 2.9261 | 1.0835 | 4.5465 | 2.1035 | 3.9560 | 2.0987 | C5 | 2.7195 | 2.9328 | 1.3332 | 3.6876 | 4.4335 | 2.1418 | 4.1076 | 1.0811 | 5.3087 | 1.0820 | 4.4575 | C6 | 2.7195 | 2.9328 | 3.6876 | 1.3332 | 4.4335 | 4.1076 | 2.1418 | 5.3087 | 1.0811 | 4.4575 | 1.0820 | H7 | 2.4611 | 3.6304 | 1.0835 | 2.9261 | 2.1418 | 4.1076 | 2.7710 | 2.5017 | 4.8107 | 3.0908 | 4.6087 | H8 | 2.4611 | 3.6304 | 2.9261 | 1.0835 | 4.1076 | 2.1418 | 2.7710 | 4.8107 | 2.5017 | 4.6087 | 3.0908 | H9 | 3.7311 | 4.0085 | 2.1035 | 4.5465 | 1.0811 | 5.3087 | 2.5017 | 4.8107 | 6.0931 | 1.8620 | 5.4005 | H10 | 3.7311 | 4.0085 | 4.5465 | 2.1035 | 5.3087 | 1.0811 | 4.8107 | 2.5017 | 6.0931 | 5.4005 | 1.8620 | H11 | 2.8476 | 2.4774 | 2.0987 | 3.9560 | 1.0820 | 4.4575 | 3.0908 | 4.6087 | 1.8620 | 5.4005 | 4.2177 | H12 | 2.8476 | 2.4774 | 3.9560 | 2.0987 | 4.4575 | 1.0820 | 4.6087 | 3.0908 | 5.4005 | 1.8620 | 4.2177 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 120.076 | S1 | C3 | H7 | 115.315 | |
| S1 | C4 | C6 | 120.076 | S1 | C4 | H8 | 115.315 | |
| O2 | S1 | C3 | 107.172 | O2 | S1 | C4 | 107.172 | |
| C3 | S1 | C4 | 95.951 | C3 | C5 | H9 | 120.859 | |
| C3 | C5 | H11 | 120.329 | C4 | C6 | H10 | 120.859 | |
| C4 | C6 | H12 | 120.329 | C5 | C3 | H7 | 124.497 | |
| C6 | C4 | H8 | 124.497 | H9 | C5 | H11 | 118.810 | |
| H10 | C6 | H12 | 118.810 |