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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 | -1258.027873 |
| Energy at 298.15K | -1258.034020 |
| Nuclear repulsion energy | 362.048461 |
| 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 | 3533 | 3141 | 0.57 | |||
| 2 | A | 3516 | 3126 | 5.37 | |||
| 3 | A | 3344 | 2972 | 0.42 | |||
| 4 | A | 1735 | 1543 | 2.23 | |||
| 5 | A | 1721 | 1529 | 2.51 | |||
| 6 | A | 1586 | 1410 | 3.14 | |||
| 7 | A | 1096 | 974 | 0.70 | |||
| 8 | A | 1093 | 971 | 0.47 | |||
| 9 | A | 869 | 773 | 0.26 | |||
| 10 | A | 598 | 532 | 0.84 | |||
| 11 | A | 284 | 252 | 1.15 | |||
| 12 | A | 199 | 177 | 1.28 | |||
| 13 | A | 154 | 137 | 0.06 | |||
| 14 | A | 52 | 46 | 0.45 | |||
| 15 | B | 3533 | 3141 | 1.38 | |||
| 16 | B | 3516 | 3126 | 3.87 | |||
| 17 | B | 3344 | 2972 | 7.27 | |||
| 18 | B | 1735 | 1542 | 5.38 | |||
| 19 | B | 1721 | 1529 | 2.72 | |||
| 20 | B | 1584 | 1408 | 34.43 | |||
| 21 | B | 1095 | 974 | 9.15 | |||
| 22 | B | 1092 | 970 | 2.74 | |||
| 23 | B | 868 | 771 | 0.54 | |||
| 24 | B | 618 | 549 | 3.56 | |||
| 25 | B | 299 | 266 | 1.92 | |||
| 26 | B | 164 | 146 | 0.12 | |||
| 27 | B | 77 | 68 | 0.54 |
| A | B | C |
|---|---|---|
| 0.14584 | 0.04613 | 0.04566 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.106 |
| S2 | 0.000 | 1.640 | -0.202 |
| S3 | 0.000 | -1.640 | -0.202 |
| C4 | 1.782 | 1.717 | -0.592 |
| C5 | -1.782 | -1.717 | -0.592 |
| H6 | 1.948 | 2.556 | -1.290 |
| H7 | -1.948 | -2.556 | -1.290 |
| H8 | 2.402 | 1.892 | 0.307 |
| H9 | 2.141 | 0.792 | -1.080 |
| H10 | -2.402 | -1.892 | 0.307 |
| H11 | -2.141 | -0.792 | -1.080 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0984 | 2.0984 | 3.0014 | 3.0014 | 4.0087 | 4.0087 | 3.1603 | 3.1611 | 3.1603 | 3.1611 | S2 | 2.0984 | 3.2806 | 1.8256 | 3.8212 | 2.4114 | 4.7526 | 2.4681 | 2.4643 | 4.3017 | 3.3574 | S3 | 2.0984 | 3.2806 | 3.8212 | 1.8256 | 4.7526 | 2.4114 | 4.3017 | 3.3574 | 2.4681 | 2.4643 | C4 | 3.0014 | 1.8256 | 3.8212 | 4.9498 | 1.1040 | 5.7152 | 1.1054 | 1.1060 | 5.5981 | 4.6826 | C5 | 3.0014 | 3.8212 | 1.8256 | 4.9498 | 5.7152 | 1.1040 | 5.5981 | 4.6826 | 1.1054 | 1.1060 | H6 | 4.0087 | 2.4114 | 4.7526 | 1.1040 | 5.7152 | 6.4275 | 1.7881 | 1.7868 | 6.4230 | 5.2891 | H7 | 4.0087 | 4.7526 | 2.4114 | 5.7152 | 1.1040 | 6.4275 | 6.4230 | 5.2891 | 1.7881 | 1.7868 | H8 | 3.1603 | 2.4681 | 4.3017 | 1.1054 | 5.5981 | 1.7881 | 6.4230 | 1.7891 | 6.1150 | 5.4558 | H9 | 3.1611 | 2.4643 | 3.3574 | 1.1060 | 4.6826 | 1.7868 | 5.2891 | 1.7891 | 5.4558 | 4.5657 | H10 | 3.1603 | 4.3017 | 2.4681 | 5.5981 | 1.1054 | 6.4230 | 1.7881 | 6.1150 | 5.4558 | 1.7891 | H11 | 3.1611 | 3.3574 | 2.4643 | 4.6826 | 1.1060 | 5.2891 | 1.7868 | 5.4558 | 4.5657 | 1.7891 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 99.555 | S1 | S3 | C5 | 99.555 | |
| S2 | S1 | S3 | 102.826 | S2 | C4 | H6 | 108.264 | |
| S2 | C4 | H8 | 112.382 | S2 | C4 | H9 | 112.060 | |
| S3 | C5 | H7 | 108.264 | S3 | C5 | H10 | 112.382 | |
| S3 | C5 | H11 | 112.060 | H6 | C4 | H8 | 108.059 | |
| H6 | C4 | H9 | 107.905 | H7 | C5 | H10 | 108.059 | |
| H7 | C5 | H11 | 107.905 | H8 | C4 | H9 | 108.007 | |
| H10 | C5 | H11 | 108.007 |