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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -283.173549 |
| Energy at 298.15K | -283.180559 |
| Nuclear repulsion energy | 177.249552 |
| 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' | 3773 | 3539 | 48.78 | |||
| 2 | A' | 3648 | 3421 | 2.77 | |||
| 3 | A' | 3137 | 2942 | 11.87 | |||
| 4 | A' | 1821 | 1708 | 246.58 | |||
| 5 | A' | 1801 | 1689 | 24.29 | |||
| 6 | A' | 1562 | 1464 | 20.82 | |||
| 7 | A' | 1475 | 1383 | 20.42 | |||
| 8 | A' | 1381 | 1295 | 16.07 | |||
| 9 | A' | 1206 | 1131 | 43.90 | |||
| 10 | A' | 1156 | 1084 | 262.74 | |||
| 11 | A' | 901 | 845 | 49.85 | |||
| 12 | A' | 773 | 725 | 329.13 | |||
| 13 | A' | 654 | 613 | 1.36 | |||
| 14 | A' | 477 | 447 | 44.80 | |||
| 15 | A' | 266 | 249 | 14.43 | |||
| 16 | A" | 3755 | 3521 | 6.35 | |||
| 17 | A" | 3181 | 2983 | 7.85 | |||
| 18 | A" | 1437 | 1347 | 0.05 | |||
| 19 | A" | 1247 | 1170 | 0.26 | |||
| 20 | A" | 959 | 899 | 5.98 | |||
| 21 | A" | 658 | 617 | 178.90 | |||
| 22 | A" | 533 | 499 | 46.42 | |||
| 23 | A" | 248 | 232 | 59.84 | |||
| 24 | A" | 83 | 78 | 4.89 |
| A | B | C |
|---|---|---|
| 0.33650 | 0.12675 | 0.09512 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.548 | 0.000 |
| O2 | 1.191 | 0.852 | 0.000 |
| O3 | -1.003 | 1.493 | 0.000 |
| C4 | -0.567 | -0.861 | 0.000 |
| N5 | 0.427 | -1.920 | 0.000 |
| H6 | -0.646 | 2.397 | 0.000 |
| H7 | -1.217 | -0.961 | 0.874 |
| H8 | -1.217 | -0.961 | -0.874 |
| H9 | 0.995 | -1.960 | 0.832 |
| H10 | 0.995 | -1.960 | -0.832 |
| C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.2295 | 1.3778 | 1.5193 | 2.5049 | 1.9581 | 2.1266 | 2.1266 | 2.8238 | 2.8238 | O2 | 1.2295 | 2.2859 | 2.4553 | 2.8757 | 2.4002 | 3.1387 | 3.1387 | 2.9396 | 2.9396 | O3 | 1.3778 | 2.2859 | 2.3940 | 3.7003 | 0.9718 | 2.6134 | 2.6134 | 4.0751 | 4.0751 | C4 | 1.5193 | 2.4553 | 2.3940 | 1.4525 | 3.2588 | 1.0937 | 1.0937 | 2.0833 | 2.0833 | N5 | 2.5049 | 2.8757 | 3.7003 | 1.4525 | 4.4480 | 2.0946 | 2.0946 | 1.0084 | 1.0084 | H6 | 1.9581 | 2.4002 | 0.9718 | 3.2588 | 4.4480 | 3.5160 | 3.5160 | 4.7293 | 4.7293 | H7 | 2.1266 | 3.1387 | 2.6134 | 1.0937 | 2.0946 | 3.5160 | 1.7483 | 2.4274 | 2.9670 | H8 | 2.1266 | 3.1387 | 2.6134 | 1.0937 | 2.0946 | 3.5160 | 1.7483 | 2.9670 | 2.4274 | H9 | 2.8238 | 2.9396 | 4.0751 | 2.0833 | 1.0084 | 4.7293 | 2.4274 | 2.9670 | 1.6649 | H10 | 2.8238 | 2.9396 | 4.0751 | 2.0833 | 1.0084 | 4.7293 | 2.9670 | 2.4274 | 1.6649 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H6 | 111.734 | C1 | C4 | N5 | 114.878 | |
| C1 | C4 | H7 | 107.835 | C1 | C4 | H8 | 107.835 | |
| O2 | C1 | O3 | 122.400 | O2 | C1 | C4 | 126.243 | |
| O3 | C1 | C4 | 111.357 | C4 | N5 | H9 | 114.477 | |
| C4 | N5 | H10 | 114.477 | N5 | C4 | H7 | 109.896 | |
| N5 | C4 | H8 | 109.896 | H7 | C4 | H8 | 106.111 | |
| H9 | N5 | H10 | 111.284 |