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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 | -628.272127 |
| Energy at 298.15K | -628.278411 |
| Nuclear repulsion energy | 291.958855 |
| 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' | 3318 | 3134 | 0.90 | |||
| 2 | A' | 3247 | 3067 | 1.80 | |||
| 3 | A' | 3207 | 3029 | 2.60 | |||
| 4 | A' | 1652 | 1560 | 2.62 | |||
| 5 | A' | 1414 | 1336 | 13.33 | |||
| 6 | A' | 1278 | 1207 | 0.36 | |||
| 7 | A' | 1147 | 1083 | 79.28 | |||
| 8 | A' | 1014 | 958 | 32.89 | |||
| 9 | A' | 1002 | 947 | 2.45 | |||
| 10 | A' | 962 | 909 | 19.45 | |||
| 11 | A' | 719 | 679 | 55.97 | |||
| 12 | A' | 656 | 619 | 4.13 | |||
| 13 | A' | 506 | 478 | 0.78 | |||
| 14 | A' | 310 | 293 | 1.53 | |||
| 15 | A' | 217 | 205 | 2.13 | |||
| 16 | A' | 93 | 88 | 0.33 | |||
| 17 | A" | 3318 | 3134 | 0.00 | |||
| 18 | A" | 3243 | 3063 | 2.23 | |||
| 19 | A" | 3207 | 3029 | 1.16 | |||
| 20 | A" | 1644 | 1552 | 2.80 | |||
| 21 | A" | 1409 | 1331 | 5.41 | |||
| 22 | A" | 1261 | 1191 | 6.89 | |||
| 23 | A" | 1010 | 954 | 16.94 | |||
| 24 | A" | 981 | 926 | 18.72 | |||
| 25 | A" | 960 | 907 | 11.07 | |||
| 26 | A" | 670 | 633 | 11.85 | |||
| 27 | A" | 573 | 541 | 3.96 | |||
| 28 | A" | 483 | 456 | 8.40 | |||
| 29 | A" | 265 | 250 | 5.76 | |||
| 30 | A" | 170 | 160 | 0.78 |
| A | B | C |
|---|---|---|
| 0.16493 | 0.07697 | 0.06824 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.598 | -0.513 | 0.000 |
| O2 | 1.279 | 0.812 | 0.000 |
| C3 | -0.618 | -0.492 | 1.308 |
| C4 | -0.618 | -0.492 | -1.308 |
| C5 | -0.618 | 0.539 | 2.151 |
| C6 | -0.618 | 0.539 | -2.151 |
| H7 | -1.263 | -1.361 | 1.382 |
| H8 | -1.263 | -1.361 | -1.382 |
| H9 | -1.309 | 0.590 | 2.982 |
| H10 | -1.309 | 0.590 | -2.982 |
| H11 | 0.085 | 1.349 | 1.997 |
| H12 | 0.085 | 1.349 | -1.997 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.4894 | 1.7859 | 1.7859 | 2.6855 | 2.6855 | 2.4679 | 2.4679 | 3.7077 | 3.7077 | 2.7783 | 2.7783 | O2 | 1.4894 | 2.6476 | 2.6476 | 2.8812 | 2.8812 | 3.6182 | 3.6182 | 3.9551 | 3.9551 | 2.3881 | 2.3881 | C3 | 1.7859 | 2.6476 | 2.6157 | 1.3320 | 3.6094 | 1.0845 | 2.8988 | 2.1101 | 4.4780 | 2.0881 | 3.8478 | C4 | 1.7859 | 2.6476 | 2.6157 | 3.6094 | 1.3320 | 2.8988 | 1.0845 | 4.4780 | 2.1101 | 3.8478 | 2.0881 | C5 | 2.6855 | 2.8812 | 1.3320 | 3.6094 | 4.3023 | 2.1489 | 4.0626 | 1.0821 | 5.1798 | 1.0839 | 4.2844 | C6 | 2.6855 | 2.8812 | 3.6094 | 1.3320 | 4.3023 | 4.0626 | 2.1489 | 5.1798 | 1.0821 | 4.2844 | 1.0839 | H7 | 2.4679 | 3.6182 | 1.0845 | 2.8988 | 2.1489 | 4.0626 | 2.7630 | 2.5241 | 4.7802 | 3.0889 | 4.5360 | H8 | 2.4679 | 3.6182 | 2.8988 | 1.0845 | 4.0626 | 2.1489 | 2.7630 | 4.7802 | 2.5241 | 4.5360 | 3.0889 | H9 | 3.7077 | 3.9551 | 2.1101 | 4.4780 | 1.0821 | 5.1798 | 2.5241 | 4.7802 | 5.9641 | 1.8684 | 5.2257 | H10 | 3.7077 | 3.9551 | 4.4780 | 2.1101 | 5.1798 | 1.0821 | 4.7802 | 2.5241 | 5.9641 | 5.2257 | 1.8684 | H11 | 2.7783 | 2.3881 | 2.0881 | 3.8478 | 1.0839 | 4.2844 | 3.0889 | 4.5360 | 1.8684 | 5.2257 | 3.9934 | H12 | 2.7783 | 2.3881 | 3.8478 | 2.0881 | 4.2844 | 1.0839 | 4.5360 | 3.0889 | 5.2257 | 1.8684 | 3.9934 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 118.202 | S1 | C3 | H7 | 116.445 | |
| S1 | C4 | C6 | 118.202 | S1 | C4 | H8 | 116.445 | |
| O2 | S1 | C3 | 107.528 | O2 | S1 | C4 | 107.528 | |
| C3 | S1 | C4 | 94.161 | C3 | C5 | H9 | 121.524 | |
| C3 | C5 | H11 | 119.258 | C4 | C6 | H10 | 121.524 | |
| C4 | C6 | H12 | 119.258 | C5 | C3 | H7 | 125.248 | |
| C6 | C4 | H8 | 125.248 | H9 | C5 | H11 | 119.215 | |
| H10 | C6 | H12 | 119.215 |