| |
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 | -1266.409886 |
| Energy at 298.15K | -1266.416179 |
| Nuclear repulsion energy | 365.304391 |
| 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 | 3145 | 3009 | 6.50 | |||
| 2 | A | 3129 | 2993 | 0.10 | |||
| 3 | A | 3051 | 2919 | 3.44 | |||
| 4 | A | 1565 | 1496 | 9.43 | |||
| 5 | A | 1547 | 1480 | 9.13 | |||
| 6 | A | 1442 | 1379 | 0.01 | |||
| 7 | A | 1043 | 998 | 0.03 | |||
| 8 | A | 1040 | 995 | 5.46 | |||
| 9 | A | 701 | 670 | 0.03 | |||
| 10 | A | 495 | 473 | 0.38 | |||
| 11 | A | 283 | 271 | 0.48 | |||
| 12 | A | 194 | 185 | 1.64 | |||
| 13 | A | 163 | 156 | 1.15 | |||
| 14 | A | 65 | 62 | 2.32 | |||
| 15 | B | 3145 | 3008 | 4.26 | |||
| 16 | B | 3129 | 2993 | 5.97 | |||
| 17 | B | 3051 | 2919 | 22.94 | |||
| 18 | B | 1563 | 1495 | 11.50 | |||
| 19 | B | 1546 | 1479 | 11.28 | |||
| 20 | B | 1445 | 1382 | 1.69 | |||
| 21 | B | 1042 | 996 | 4.18 | |||
| 22 | B | 1037 | 992 | 16.16 | |||
| 23 | B | 700 | 669 | 1.16 | |||
| 24 | B | 492 | 471 | 8.54 | |||
| 25 | B | 286 | 274 | 0.94 | |||
| 26 | B | 185 | 177 | 0.66 | |||
| 27 | B | 100 | 96 | 3.72 |
| A | B | C |
|---|---|---|
| 0.14474 | 0.04691 | 0.04683 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.103 |
| S2 | 0.000 | 1.637 | -0.148 |
| S3 | 0.000 | -1.637 | -0.148 |
| C4 | 1.752 | 1.677 | -0.679 |
| C5 | -1.752 | -1.677 | -0.679 |
| H6 | 1.859 | 2.522 | -1.372 |
| H7 | -1.859 | -2.522 | -1.372 |
| H8 | 2.412 | 1.820 | 0.183 |
| H9 | 2.004 | 0.746 | -1.199 |
| H10 | -2.412 | -1.820 | 0.183 |
| H11 | -2.004 | -0.746 | -1.199 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0603 | 2.0603 | 3.0097 | 3.0097 | 3.9926 | 3.9926 | 3.1583 | 3.1423 | 3.1583 | 3.1423 | S2 | 2.0603 | 3.2745 | 1.8315 | 3.7863 | 2.3953 | 4.7172 | 2.4412 | 2.4326 | 4.2282 | 3.2865 | S3 | 2.0603 | 3.2745 | 3.7863 | 1.8315 | 4.7172 | 2.3953 | 4.2282 | 3.2865 | 2.4412 | 2.4326 | C4 | 3.0097 | 1.8315 | 3.7863 | 4.8506 | 1.0978 | 5.5812 | 1.0948 | 1.0960 | 5.5054 | 4.5000 | C5 | 3.0097 | 3.7863 | 1.8315 | 4.8506 | 5.5812 | 1.0978 | 5.5054 | 4.5000 | 1.0948 | 1.0960 | H6 | 3.9926 | 2.3953 | 4.7172 | 1.0978 | 5.5812 | 6.2660 | 1.7932 | 1.7903 | 6.2856 | 5.0627 | H7 | 3.9926 | 4.7172 | 2.3953 | 5.5812 | 1.0978 | 6.2660 | 6.2856 | 5.0627 | 1.7932 | 1.7903 | H8 | 3.1583 | 2.4412 | 4.2282 | 1.0948 | 5.5054 | 1.7932 | 6.2856 | 1.7975 | 6.0427 | 5.2909 | H9 | 3.1423 | 2.4326 | 3.2865 | 1.0960 | 4.5000 | 1.7903 | 5.0627 | 1.7975 | 5.2909 | 4.2768 | H10 | 3.1583 | 4.2282 | 2.4412 | 5.5054 | 1.0948 | 6.2856 | 1.7932 | 6.0427 | 5.2909 | 1.7975 | H11 | 3.1423 | 3.2865 | 2.4326 | 4.5000 | 1.0960 | 5.0627 | 1.7903 | 5.2909 | 4.2768 | 1.7975 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 101.147 | S1 | S3 | C5 | 101.147 | |
| S2 | S1 | S3 | 105.250 | S2 | C4 | H6 | 107.034 | |
| S2 | C4 | H8 | 110.529 | S2 | C4 | H9 | 109.834 | |
| S3 | C5 | H7 | 107.034 | S3 | C5 | H10 | 110.529 | |
| S3 | C5 | H11 | 109.834 | H6 | C4 | H8 | 109.733 | |
| H6 | C4 | H9 | 109.384 | H7 | C5 | H10 | 109.733 | |
| H7 | C5 | H11 | 109.384 | H8 | C4 | H9 | 110.264 | |
| H10 | C5 | H11 | 110.264 |