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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 | -628.159950 |
| Energy at 298.15K | -628.166146 |
| Nuclear repulsion energy | 287.490504 |
| 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' | 3280 | 3147 | 0.52 | |||
| 2 | A' | 3213 | 3082 | 7.26 | |||
| 3 | A' | 3171 | 3042 | 2.32 | |||
| 4 | A' | 1678 | 1610 | 1.25 | |||
| 5 | A' | 1400 | 1343 | 16.89 | |||
| 6 | A' | 1271 | 1219 | 0.80 | |||
| 7 | A' | 1043 | 1001 | 53.57 | |||
| 8 | A' | 996 | 956 | 43.09 | |||
| 9 | A' | 989 | 948 | 13.38 | |||
| 10 | A' | 950 | 912 | 4.30 | |||
| 11 | A' | 698 | 670 | 61.02 | |||
| 12 | A' | 630 | 605 | 2.68 | |||
| 13 | A' | 495 | 475 | 1.62 | |||
| 14 | A' | 304 | 292 | 2.77 | |||
| 15 | A' | 221 | 212 | 2.63 | |||
| 16 | A' | 96 | 93 | 0.56 | |||
| 17 | A" | 3280 | 3147 | 0.71 | |||
| 18 | A" | 3209 | 3079 | 4.73 | |||
| 19 | A" | 3171 | 3042 | 4.58 | |||
| 20 | A" | 1670 | 1602 | 2.96 | |||
| 21 | A" | 1396 | 1339 | 3.94 | |||
| 22 | A" | 1254 | 1203 | 12.29 | |||
| 23 | A" | 993 | 953 | 13.27 | |||
| 24 | A" | 975 | 936 | 29.60 | |||
| 25 | A" | 946 | 908 | 1.12 | |||
| 26 | A" | 644 | 618 | 15.05 | |||
| 27 | A" | 560 | 537 | 5.78 | |||
| 28 | A" | 472 | 453 | 7.33 | |||
| 29 | A" | 271 | 260 | 8.40 | |||
| 30 | A" | 155 | 149 | 0.51 |
| A | B | C |
|---|---|---|
| 0.15767 | 0.07501 | 0.06731 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.599 | -0.554 | 0.000 |
| O2 | 1.310 | 0.802 | 0.000 |
| C3 | -0.626 | -0.492 | 1.343 |
| C4 | -0.626 | -0.492 | -1.343 |
| C5 | -0.626 | 0.581 | 2.149 |
| C6 | -0.626 | 0.581 | -2.149 |
| H7 | -1.275 | -1.370 | 1.456 |
| H8 | -1.275 | -1.370 | -1.456 |
| H9 | -1.318 | 0.659 | 2.995 |
| H10 | -1.318 | 0.659 | -2.995 |
| H11 | 0.076 | 1.400 | 1.951 |
| H12 | 0.076 | 1.400 | -1.951 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5313 | 1.8190 | 1.8190 | 2.7217 | 2.7217 | 2.5098 | 2.5098 | 3.7575 | 3.7575 | 2.8102 | 2.8102 | O2 | 1.5313 | 2.6886 | 2.6886 | 2.9011 | 2.9011 | 3.6774 | 3.6774 | 3.9874 | 3.9874 | 2.3844 | 2.3844 | C3 | 1.8190 | 2.6886 | 2.6857 | 1.3422 | 3.6530 | 1.0977 | 3.0041 | 2.1293 | 4.5413 | 2.1080 | 3.8629 | C4 | 1.8190 | 2.6886 | 2.6857 | 3.6530 | 1.3422 | 3.0041 | 1.0977 | 4.5413 | 2.1293 | 3.8629 | 2.1080 | C5 | 2.7217 | 2.9011 | 1.3422 | 3.6530 | 4.2978 | 2.1700 | 4.1499 | 1.0959 | 5.1912 | 1.0971 | 4.2393 | C6 | 2.7217 | 2.9011 | 3.6530 | 1.3422 | 4.2978 | 4.1499 | 2.1700 | 5.1912 | 1.0959 | 4.2393 | 1.0971 | H7 | 2.5098 | 3.6774 | 1.0977 | 3.0041 | 2.1700 | 4.1499 | 2.9115 | 2.5474 | 4.8920 | 3.1219 | 4.5941 | H8 | 2.5098 | 3.6774 | 3.0041 | 1.0977 | 4.1499 | 2.1700 | 2.9115 | 4.8920 | 2.5474 | 4.5941 | 3.1219 | H9 | 3.7575 | 3.9874 | 2.1293 | 4.5413 | 1.0959 | 5.1912 | 2.5474 | 4.8920 | 5.9907 | 1.8933 | 5.1920 | H10 | 3.7575 | 3.9874 | 4.5413 | 2.1293 | 5.1912 | 1.0959 | 4.8920 | 2.5474 | 5.9907 | 5.1920 | 1.8933 | H11 | 2.8102 | 2.3844 | 2.1080 | 3.8629 | 1.0971 | 4.2393 | 3.1219 | 4.5941 | 1.8933 | 5.1920 | 3.9015 | H12 | 2.8102 | 2.3844 | 3.8629 | 2.1080 | 4.2393 | 1.0971 | 4.5941 | 3.1219 | 5.1920 | 1.8933 | 3.9015 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 118.066 | S1 | C3 | H7 | 116.557 | |
| S1 | C4 | C6 | 118.066 | S1 | C4 | H8 | 116.557 | |
| O2 | S1 | C3 | 106.421 | O2 | S1 | C4 | 106.421 | |
| C3 | S1 | C4 | 95.163 | C3 | C5 | H9 | 121.374 | |
| C3 | C5 | H11 | 119.242 | C4 | C6 | H10 | 121.374 | |
| C4 | C6 | H12 | 119.242 | C5 | C3 | H7 | 125.298 | |
| C6 | C4 | H8 | 125.298 | H9 | C5 | H11 | 119.382 | |
| H10 | C6 | H12 | 119.382 |