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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -1266.306667 |
| Energy at 298.15K | -1266.313088 |
| Nuclear repulsion energy | 366.715629 |
| 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 | 3237 | 3025 | 4.84 | |||
| 2 | A | 3220 | 3009 | 0.04 | |||
| 3 | A | 3142 | 2936 | 3.30 | |||
| 4 | A | 1604 | 1499 | 10.95 | |||
| 5 | A | 1588 | 1483 | 10.32 | |||
| 6 | A | 1483 | 1386 | 0.01 | |||
| 7 | A | 1073 | 1003 | 0.53 | |||
| 8 | A | 1069 | 999 | 5.45 | |||
| 9 | A | 726 | 678 | 0.01 | |||
| 10 | A | 514 | 480 | 0.30 | |||
| 11 | A | 292 | 272 | 0.60 | |||
| 12 | A | 199 | 186 | 1.92 | |||
| 13 | A | 167 | 156 | 1.06 | |||
| 14 | A | 68 | 63 | 2.53 | |||
| 15 | B | 3237 | 3025 | 3.64 | |||
| 16 | B | 3220 | 3009 | 4.39 | |||
| 17 | B | 3140 | 2934 | 23.26 | |||
| 18 | B | 1603 | 1498 | 12.89 | |||
| 19 | B | 1587 | 1483 | 13.20 | |||
| 20 | B | 1486 | 1389 | 1.52 | |||
| 21 | B | 1071 | 1001 | 7.99 | |||
| 22 | B | 1066 | 996 | 14.02 | |||
| 23 | B | 725 | 678 | 1.87 | |||
| 24 | B | 517 | 483 | 7.80 | |||
| 25 | B | 294 | 275 | 1.03 | |||
| 26 | B | 188 | 176 | 0.70 | |||
| 27 | B | 103 | 97 | 3.76 |
| A | B | C |
|---|---|---|
| 0.14681 | 0.04704 | 0.04701 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.096 |
| S2 | 0.000 | 1.632 | -0.146 |
| S3 | 0.000 | -1.632 | -0.146 |
| C4 | 1.741 | 1.685 | -0.677 |
| C5 | -1.741 | -1.685 | -0.677 |
| H6 | 1.843 | 2.533 | -1.354 |
| H7 | -1.843 | -2.533 | -1.354 |
| H8 | 2.397 | 1.821 | 0.180 |
| H9 | 1.997 | 0.769 | -1.205 |
| H10 | -2.397 | -1.821 | 0.180 |
| H11 | -1.997 | -0.769 | -1.205 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0510 | 2.0510 | 3.0028 | 3.0028 | 3.9774 | 3.9774 | 3.1471 | 3.1430 | 3.1471 | 3.1430 | S2 | 2.0510 | 3.2644 | 1.8214 | 3.7844 | 2.3810 | 4.7127 | 2.4268 | 2.4200 | 4.2166 | 3.2984 | S3 | 2.0510 | 3.2644 | 3.7844 | 1.8214 | 4.7127 | 2.3810 | 4.2166 | 3.2984 | 2.4268 | 2.4200 | C4 | 3.0028 | 1.8214 | 3.7844 | 4.8470 | 1.0903 | 5.5772 | 1.0872 | 1.0883 | 5.4918 | 4.5036 | C5 | 3.0028 | 3.7844 | 1.8214 | 4.8470 | 5.5772 | 1.0903 | 5.4918 | 4.5036 | 1.0872 | 1.0883 | H6 | 3.9774 | 2.3810 | 4.7127 | 1.0903 | 5.5772 | 6.2655 | 1.7800 | 1.7772 | 6.2686 | 5.0671 | H7 | 3.9774 | 4.7127 | 2.3810 | 5.5772 | 1.0903 | 6.2655 | 6.2686 | 5.0671 | 1.7800 | 1.7772 | H8 | 3.1471 | 2.4268 | 4.2166 | 1.0872 | 5.4918 | 1.7800 | 6.2686 | 1.7848 | 6.0214 | 5.2860 | H9 | 3.1430 | 2.4200 | 3.2984 | 1.0883 | 4.5036 | 1.7772 | 5.0671 | 1.7848 | 5.2860 | 4.2805 | H10 | 3.1471 | 4.2166 | 2.4268 | 5.4918 | 1.0872 | 6.2686 | 1.7800 | 6.0214 | 5.2860 | 1.7848 | H11 | 3.1430 | 3.2984 | 2.4200 | 4.5036 | 1.0883 | 5.0671 | 1.7772 | 5.2860 | 4.2805 | 1.7848 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 101.525 | S1 | S3 | C5 | 101.525 | |
| S2 | S1 | S3 | 105.465 | S2 | C4 | H6 | 107.024 | |
| S2 | C4 | H8 | 110.540 | S2 | C4 | H9 | 109.982 | |
| S3 | C5 | H7 | 107.024 | S3 | C5 | H10 | 110.540 | |
| S3 | C5 | H11 | 109.982 | H6 | C4 | H8 | 109.662 | |
| H6 | C4 | H9 | 109.322 | H7 | C5 | H10 | 109.662 | |
| H7 | C5 | H11 | 109.322 | H8 | C4 | H9 | 110.247 | |
| H10 | C5 | H11 | 110.247 |