| |
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 | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -982.976134 |
| Energy at 298.15K | |
| HF Energy | -982.082823 |
| Nuclear repulsion energy | 337.771537 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3726 | 3541 | 0.00 | |||
| 2 | Ag | 3529 | 3353 | 0.00 | |||
| 3 | Ag | 1643 | 1562 | 0.00 | |||
| 4 | Ag | 1446 | 1374 | 0.00 | |||
| 5 | Ag | 1332 | 1266 | 0.00 | |||
| 6 | Ag | 962 | 914 | 0.00 | |||
| 7 | Ag | 688 | 654 | 0.00 | |||
| 8 | Ag | 418 | 397 | 0.00 | |||
| 9 | Ag | 338 | 321 | 0.00 | |||
| 10 | Au | 637 | 605 | 2.39 | |||
| 11 | Au | 375 | 356 | 15.00 | |||
| 12 | Au | 279 | 266 | 385.27 | |||
| 13 | Au | 73i | 69i | 1.38 | |||
| 14 | Bg | 651 | 619 | 0.00 | |||
| 15 | Bg | 629 | 598 | 0.00 | |||
| 16 | Bg | 226 | 215 | 0.00 | |||
| 17 | Bu | 3727 | 3542 | 213.22 | |||
| 18 | Bu | 3536 | 3360 | 288.81 | |||
| 19 | Bu | 1601 | 1521 | 494.27 | |||
| 20 | Bu | 1446 | 1374 | 338.21 | |||
| 21 | Bu | 1234 | 1173 | 106.39 | |||
| 22 | Bu | 907 | 862 | 35.05 | |||
| 23 | Bu | 462 | 439 | 1.36 | |||
| 24 | Bu | 279 | 265 | 24.13 |
| A | B | C |
|---|---|---|
| 0.15009 | 0.05373 | 0.03957 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.041 | 0.766 | 0.000 |
| C2 | 0.041 | -0.766 | 0.000 |
| S3 | 1.299 | 1.733 | 0.000 |
| S4 | -1.299 | -1.733 | 0.000 |
| N5 | -1.299 | 1.216 | 0.000 |
| N6 | 1.299 | -1.216 | 0.000 |
| H7 | -2.054 | 0.538 | 0.000 |
| H8 | -1.475 | 2.208 | 0.000 |
| H9 | 2.054 | -0.538 | 0.000 |
| H10 | 1.475 | -2.208 | 0.000 |
| C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5333 | 1.6532 | 2.7972 | 1.3362 | 2.3925 | 2.0257 | 2.0340 | 2.4681 | 3.3382 | C2 | 1.5333 | 2.7972 | 1.6532 | 2.3925 | 1.3362 | 2.4681 | 3.3382 | 2.0257 | 2.0340 | S3 | 1.6532 | 2.7972 | 4.3317 | 2.6495 | 2.9489 | 3.5600 | 2.8148 | 2.3932 | 3.9451 | S4 | 2.7972 | 1.6532 | 4.3317 | 2.9489 | 2.6495 | 2.3932 | 3.9451 | 3.5600 | 2.8148 | N5 | 1.3362 | 2.3925 | 2.6495 | 2.9489 | 3.5592 | 1.0146 | 1.0078 | 3.7847 | 4.4072 | N6 | 2.3925 | 1.3362 | 2.9489 | 2.6495 | 3.5592 | 3.7847 | 4.4072 | 1.0146 | 1.0078 | H7 | 2.0257 | 2.4681 | 3.5600 | 2.3932 | 1.0146 | 3.7847 | 1.7678 | 4.2472 | 4.4721 | H8 | 2.0340 | 3.3382 | 2.8148 | 3.9451 | 1.0078 | 4.4072 | 1.7678 | 4.4721 | 5.3114 | H9 | 2.4681 | 2.0257 | 2.3932 | 3.5600 | 3.7847 | 1.0146 | 4.2472 | 4.4721 | 1.7678 | H10 | 3.3382 | 2.0340 | 3.9451 | 2.8148 | 4.4072 | 1.0078 | 4.4721 | 5.3114 | 1.7678 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | S4 | 122.720 | C1 | C2 | N6 | 112.795 | |
| C1 | N5 | H7 | 118.378 | C1 | N5 | H8 | 119.743 | |
| C2 | C1 | S3 | 122.720 | C2 | C1 | N5 | 112.795 | |
| C2 | N6 | H9 | 118.378 | C2 | N6 | H10 | 119.743 | |
| S3 | C1 | N5 | 124.484 | S4 | C2 | N6 | 124.484 | |
| H7 | N5 | H8 | 121.879 | H9 | N6 | H10 | 121.879 |