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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.718135 |
| Energy at 298.15K | |
| HF Energy | -188.078901 |
| Nuclear repulsion energy | 116.837463 |
| 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 | 3571 | 3409 | ||||
| 2 | A | 3469 | 3312 | ||||
| 3 | A | 3163 | 3020 | ||||
| 4 | A | 1767 | 1687 | ||||
| 5 | A | 1691 | 1615 | ||||
| 6 | A | 1355 | 1294 | ||||
| 7 | A | 1307 | 1248 | ||||
| 8 | A | 1062 | 1014 | ||||
| 9 | A | 931 | 889 | ||||
| 10 | A | 891 | 851 | ||||
| 11 | A | 553 | 528 | ||||
| 12 | A | 312 | 298 | ||||
| 13 | A | 253 | 242 | ||||
| 14 | B | 3570 | 3409 | ||||
| 15 | B | 3468 | 3311 | ||||
| 16 | B | 3162 | 3019 | ||||
| 17 | B | 1703 | 1626 | ||||
| 18 | B | 1419 | 1355 | ||||
| 19 | B | 1198 | 1144 | ||||
| 20 | B | 1154 | 1102 | ||||
| 21 | B | 847 | 808 | ||||
| 22 | B | 754 | 720 | ||||
| 23 | B | 339 | 324 | ||||
| 24 | B | 249 | 238 |
| A | B | C |
|---|---|---|
| 1.40582 | 0.13120 | 0.12201 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.317 | 0.594 | 0.035 |
| C2 | -0.317 | -0.594 | 0.035 |
| N3 | -0.317 | 1.862 | -0.115 |
| N4 | 0.317 | -1.862 | -0.115 |
| H5 | 1.409 | 0.642 | 0.032 |
| H6 | -1.409 | -0.642 | 0.032 |
| H7 | -1.332 | 1.767 | -0.061 |
| H8 | 1.332 | -1.767 | -0.061 |
| H9 | -0.027 | 2.509 | 0.619 |
| H10 | 0.027 | -2.509 | 0.619 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3471 | 1.4253 | 2.4604 | 1.0931 | 2.1236 | 2.0264 | 2.5720 | 2.0311 | 3.1709 | C2 | 1.3471 | 2.4604 | 1.4253 | 2.1236 | 1.0931 | 2.5720 | 2.0264 | 3.1709 | 2.0311 | N3 | 1.4253 | 2.4604 | 3.7770 | 2.1188 | 2.7356 | 1.0211 | 3.9864 | 1.0210 | 4.4452 | N4 | 2.4604 | 1.4253 | 3.7770 | 2.7356 | 2.1188 | 3.9864 | 1.0211 | 4.4452 | 1.0210 | H5 | 1.0931 | 2.1236 | 2.1188 | 2.7356 | 3.0974 | 2.9650 | 2.4122 | 2.4273 | 3.4909 | H6 | 2.1236 | 1.0931 | 2.7356 | 2.1188 | 3.0974 | 2.4122 | 2.9650 | 3.4909 | 2.4273 | H7 | 2.0264 | 2.5720 | 1.0211 | 3.9864 | 2.9650 | 2.4122 | 4.4262 | 1.6488 | 4.5380 | H8 | 2.5720 | 2.0264 | 3.9864 | 1.0211 | 2.4122 | 2.9650 | 4.4262 | 4.5380 | 1.6488 | H9 | 2.0311 | 3.1709 | 1.0210 | 4.4452 | 2.4273 | 3.4909 | 1.6488 | 4.5380 | 5.0181 | H10 | 3.1709 | 2.0311 | 4.4452 | 1.0210 | 3.4909 | 2.4273 | 4.5380 | 1.6488 | 5.0181 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.088 | C1 | C2 | H6 | 120.614 | |
| C1 | N3 | H7 | 110.767 | C1 | N3 | H9 | 111.181 | |
| C2 | C1 | N3 | 125.088 | C2 | C1 | H5 | 120.614 | |
| C2 | N4 | H8 | 110.767 | C2 | N4 | H10 | 111.181 | |
| N3 | C1 | H5 | 113.910 | N4 | C2 | H6 | 113.910 | |
| H7 | N3 | H9 | 107.685 | H8 | N4 | H10 | 107.685 |