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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 | -188.928624 |
| Energy at 298.15K | |
| HF Energy | -188.139427 |
| Nuclear repulsion energy | 116.997507 |
| 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 | 3611 | 3472 | ||||
| 2 | A | 3514 | 3379 | ||||
| 3 | A | 3158 | 3036 | ||||
| 4 | A | 1740 | 1673 | ||||
| 5 | A | 1637 | 1574 | ||||
| 6 | A | 1327 | 1275 | ||||
| 7 | A | 1292 | 1243 | ||||
| 8 | A | 1046 | 1005 | ||||
| 9 | A | 920 | 885 | ||||
| 10 | A | 872 | 839 | ||||
| 11 | A | 549 | 527 | ||||
| 12 | A | 309 | 297 | ||||
| 13 | A | 247 | 237 | ||||
| 14 | B | 3610 | 3471 | ||||
| 15 | B | 3513 | 3377 | ||||
| 16 | B | 3159 | 3037 | ||||
| 17 | B | 1647 | 1583 | ||||
| 18 | B | 1393 | 1340 | ||||
| 19 | B | 1187 | 1141 | ||||
| 20 | B | 1136 | 1092 | ||||
| 21 | B | 831 | 799 | ||||
| 22 | B | 745 | 717 | ||||
| 23 | B | 333 | 320 | ||||
| 24 | B | 246 | 236 |
| A | B | C |
|---|---|---|
| 1.41306 | 0.13137 | 0.12214 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.317 | 0.595 | 0.035 |
| C2 | -0.317 | -0.595 | 0.035 |
| N3 | -0.317 | 1.861 | -0.116 |
| N4 | 0.317 | -1.861 | -0.116 |
| H5 | 1.408 | 0.638 | 0.031 |
| H6 | -1.408 | -0.638 | 0.031 |
| H7 | -1.326 | 1.767 | -0.038 |
| H8 | 1.326 | -1.767 | -0.038 |
| H9 | -0.009 | 2.508 | 0.605 |
| H10 | 0.009 | -2.508 | 0.605 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3481 | 1.4239 | 2.4602 | 1.0914 | 2.1197 | 2.0194 | 2.5692 | 2.0224 | 3.1694 | C2 | 1.3481 | 2.4602 | 1.4239 | 2.1197 | 1.0914 | 2.5692 | 2.0194 | 3.1694 | 2.0224 | N3 | 1.4239 | 2.4602 | 3.7752 | 2.1195 | 2.7299 | 1.0161 | 3.9831 | 1.0157 | 4.4395 | N4 | 2.4602 | 1.4239 | 3.7752 | 2.7299 | 2.1195 | 3.9831 | 1.0161 | 4.4395 | 1.0157 | H5 | 1.0914 | 2.1197 | 2.1195 | 2.7299 | 3.0904 | 2.9583 | 2.4068 | 2.4154 | 3.4895 | H6 | 2.1197 | 1.0914 | 2.7299 | 2.1195 | 3.0904 | 2.4068 | 2.9583 | 3.4895 | 2.4154 | H7 | 2.0194 | 2.5692 | 1.0161 | 3.9831 | 2.9583 | 2.4068 | 4.4180 | 1.6417 | 4.5243 | H8 | 2.5692 | 2.0194 | 3.9831 | 1.0161 | 2.4068 | 2.9583 | 4.4180 | 4.5243 | 1.6417 | H9 | 2.0224 | 3.1694 | 1.0157 | 4.4395 | 2.4154 | 3.4895 | 1.6417 | 4.5243 | 5.0156 | H10 | 3.1694 | 2.0224 | 4.4395 | 1.0157 | 3.4895 | 2.4154 | 4.5243 | 1.6417 | 5.0156 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.112 | C1 | C2 | H6 | 120.300 | |
| C1 | N3 | H7 | 110.604 | C1 | N3 | H9 | 110.885 | |
| C2 | C1 | N3 | 125.112 | C2 | C1 | H5 | 120.300 | |
| C2 | N4 | H8 | 110.604 | C2 | N4 | H10 | 110.885 | |
| N3 | C1 | H5 | 114.191 | N4 | C2 | H6 | 114.191 | |
| H7 | N3 | H9 | 107.803 | H8 | N4 | H10 | 107.803 |