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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 | -1258.025299 |
| Energy at 298.15K | -1258.031444 |
| Nuclear repulsion energy | 361.995795 |
| 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 | 3080 | 0.57 | |||
| 2 | A | 3516 | 3065 | 5.35 | |||
| 3 | A | 3343 | 2915 | 0.41 | |||
| 4 | A | 1735 | 1513 | 2.23 | |||
| 5 | A | 1720 | 1500 | 2.50 | |||
| 6 | A | 1586 | 1383 | 3.16 | |||
| 7 | A | 1095 | 955 | 0.70 | |||
| 8 | A | 1092 | 952 | 0.46 | |||
| 9 | A | 869 | 758 | 0.25 | |||
| 10 | A | 598 | 521 | 0.85 | |||
| 11 | A | 283 | 247 | 1.14 | |||
| 12 | A | 199 | 173 | 1.28 | |||
| 13 | A | 154 | 134 | 0.06 | |||
| 14 | A | 52 | 45 | 0.45 | |||
| 15 | B | 3533 | 3080 | 1.37 | |||
| 16 | B | 3516 | 3065 | 3.86 | |||
| 17 | B | 3343 | 2915 | 7.20 | |||
| 18 | B | 1735 | 1513 | 5.36 | |||
| 19 | B | 1720 | 1500 | 2.72 | |||
| 20 | B | 1584 | 1381 | 34.59 | |||
| 21 | B | 1095 | 955 | 9.18 | |||
| 22 | B | 1091 | 952 | 2.68 | |||
| 23 | B | 867 | 756 | 0.52 | |||
| 24 | B | 617 | 538 | 3.53 | |||
| 25 | B | 299 | 261 | 1.92 | |||
| 26 | B | 164 | 143 | 0.12 | |||
| 27 | B | 77 | 67 | 0.54 |
| A | B | C |
|---|---|---|
| 0.14577 | 0.04612 | 0.04565 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.107 |
| 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 | 2.0988 | 2.0988 | 3.0018 | 3.0018 | 4.0092 | 4.0092 | 3.1605 | 3.1613 | 3.1605 | 3.1613 | S2 | 2.0988 | 3.2809 | 1.8260 | 3.8215 | 2.4117 | 4.7529 | 2.4683 | 2.4645 | 4.3020 | 3.3573 | S3 | 2.0988 | 3.2809 | 3.8215 | 1.8260 | 4.7529 | 2.4117 | 4.3020 | 3.3573 | 2.4683 | 2.4645 | C4 | 3.0018 | 1.8260 | 3.8215 | 4.9503 | 1.1041 | 5.7156 | 1.1055 | 1.1061 | 5.5986 | 4.6828 | C5 | 3.0018 | 3.8215 | 1.8260 | 4.9503 | 5.7156 | 1.1041 | 5.5986 | 4.6828 | 1.1055 | 1.1061 | H6 | 4.0092 | 2.4117 | 4.7529 | 1.1041 | 5.7156 | 6.4278 | 1.7883 | 1.7871 | 6.4234 | 5.2892 | H7 | 4.0092 | 4.7529 | 2.4117 | 5.7156 | 1.1041 | 6.4278 | 6.4234 | 5.2892 | 1.7883 | 1.7871 | H8 | 3.1605 | 2.4683 | 4.3020 | 1.1055 | 5.5986 | 1.7883 | 6.4234 | 1.7894 | 6.1153 | 5.4559 | H9 | 3.1613 | 2.4645 | 3.3573 | 1.1061 | 4.6828 | 1.7871 | 5.2892 | 1.7894 | 5.4559 | 4.5656 | H10 | 3.1605 | 4.3020 | 2.4683 | 5.5986 | 1.1055 | 6.4234 | 1.7883 | 6.1153 | 5.4559 | 1.7894 | H11 | 3.1613 | 3.3573 | 2.4645 | 4.6828 | 1.1061 | 5.2892 | 1.7871 | 5.4559 | 4.5656 | 1.7894 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 99.549 | S1 | S3 | C5 | 99.549 | |
| S2 | S1 | S3 | 102.816 | S2 | C4 | H6 | 108.255 | |
| S2 | C4 | H8 | 112.368 | S2 | C4 | H9 | 112.047 | |
| S3 | C5 | H7 | 108.255 | S3 | C5 | H10 | 112.368 | |
| S3 | C5 | H11 | 112.047 | H6 | C4 | H8 | 108.071 | |
| H6 | C4 | H9 | 107.917 | H7 | C5 | H10 | 108.071 | |
| H7 | C5 | H11 | 107.917 | H8 | C4 | H9 | 108.020 | |
| H10 | C5 | H11 | 108.020 |