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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 | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -983.309133 |
| Energy at 298.15K | -983.315033 |
| HF Energy | -982.128558 |
| Nuclear repulsion energy | 336.904330 |
| 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 | 3686 | 3573 | 0.00 | |||
| 2 | Ag | 3473 | 3366 | 0.00 | |||
| 3 | Ag | 1615 | 1565 | 0.00 | |||
| 4 | Ag | 1422 | 1379 | 0.00 | |||
| 5 | Ag | 1318 | 1277 | 0.00 | |||
| 6 | Ag | 945 | 916 | 0.00 | |||
| 7 | Ag | 667 | 647 | 0.00 | |||
| 8 | Ag | 404 | 392 | 0.00 | |||
| 9 | Ag | 329 | 319 | 0.00 | |||
| 10 | Au | 658 | 638 | 0.00 | |||
| 11 | Au | 455 | 441 | 0.00 | |||
| 12 | Au | 377 | 366 | 0.00 | |||
| 13 | Au | 44 | 42 | 0.00 | |||
| 14 | Bg | 702 | 680 | 0.00 | |||
| 15 | Bg | 650 | 630 | 0.00 | |||
| 16 | Bg | 417 | 404 | 0.00 | |||
| 17 | Bu | 3690 | 3577 | 0.00 | |||
| 18 | Bu | 3482 | 3374 | 0.00 | |||
| 19 | Bu | 1578 | 1529 | 0.00 | |||
| 20 | Bu | 1423 | 1379 | 0.00 | |||
| 21 | Bu | 1222 | 1185 | 0.00 | |||
| 22 | Bu | 870 | 843 | 0.00 | |||
| 23 | Bu | 445 | 432 | 0.00 | |||
| 24 | Bu | 281 | 272 | 0.00 |
| A | B | C |
|---|---|---|
| 0.15001 | 0.05331 | 0.03933 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.046 | 0.765 | 0.000 |
| C2 | 0.046 | -0.765 | 0.000 |
| S3 | 1.305 | 1.741 | 0.000 |
| S4 | -1.305 | -1.741 | 0.000 |
| N5 | -1.305 | 1.209 | 0.000 |
| N6 | 1.305 | -1.209 | 0.000 |
| H7 | -2.049 | 0.519 | 0.000 |
| H8 | -1.485 | 2.199 | 0.000 |
| H9 | 2.049 | -0.519 | 0.000 |
| H10 | 1.485 | -2.199 | 0.000 |
| C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5333 | 1.6660 | 2.8050 | 1.3350 | 2.3916 | 2.0181 | 2.0317 | 2.4563 | 3.3359 | C2 | 1.5333 | 2.8050 | 1.6660 | 2.3916 | 1.3350 | 2.4563 | 3.3359 | 2.0181 | 2.0317 | S3 | 1.6660 | 2.8050 | 4.3515 | 2.6632 | 2.9499 | 3.5691 | 2.8274 | 2.3791 | 3.9439 | S4 | 2.8050 | 1.6660 | 4.3515 | 2.9499 | 2.6632 | 2.3791 | 3.9439 | 3.5691 | 2.8274 | N5 | 1.3350 | 2.3916 | 2.6632 | 2.9499 | 3.5572 | 1.0147 | 1.0062 | 3.7720 | 4.4040 | N6 | 2.3916 | 1.3350 | 2.9499 | 2.6632 | 3.5572 | 3.7720 | 4.4040 | 1.0147 | 1.0062 | H7 | 2.0181 | 2.4563 | 3.5691 | 2.3791 | 1.0147 | 3.7720 | 1.7719 | 4.2263 | 4.4578 | H8 | 2.0317 | 3.3359 | 2.8274 | 3.9439 | 1.0062 | 4.4040 | 1.7719 | 4.4578 | 5.3067 | H9 | 2.4563 | 2.0181 | 2.3791 | 3.5691 | 3.7720 | 1.0147 | 4.2263 | 4.4578 | 1.7719 | H10 | 3.3359 | 2.0317 | 3.9439 | 2.8274 | 4.4040 | 1.0062 | 4.4578 | 5.3067 | 1.7719 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | S4 | 122.452 | C1 | C2 | N6 | 112.808 | |
| C1 | N5 | H7 | 117.741 | C1 | N5 | H8 | 119.749 | |
| C2 | C1 | S3 | 122.452 | C2 | C1 | N5 | 112.808 | |
| C2 | N6 | H9 | 117.741 | C2 | N6 | H10 | 119.749 | |
| S3 | C1 | N5 | 124.740 | S4 | C2 | N6 | 124.740 | |
| H7 | N5 | H8 | 122.510 | H9 | N6 | H10 | 122.510 |