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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 | -188.795883 |
| Energy at 298.15K | |
| HF Energy | -188.122448 |
| Nuclear repulsion energy | 116.880520 |
| 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 | 3596 | 3462 | ||||
| 2 | A | 3501 | 3371 | ||||
| 3 | A | 3129 | 3012 | ||||
| 4 | A | 1758 | 1693 | ||||
| 5 | A | 1705 | 1642 | ||||
| 6 | A | 1341 | 1291 | ||||
| 7 | A | 1301 | 1252 | ||||
| 8 | A | 1054 | 1015 | ||||
| 9 | A | 912 | 878 | ||||
| 10 | A | 893 | 860 | ||||
| 11 | A | 549 | 529 | ||||
| 12 | A | 308 | 297 | ||||
| 13 | A | 242 | 233 | ||||
| 14 | B | 3595 | 3462 | ||||
| 15 | B | 3499 | 3369 | ||||
| 16 | B | 3131 | 3014 | ||||
| 17 | B | 1724 | 1660 | ||||
| 18 | B | 1413 | 1360 | ||||
| 19 | B | 1188 | 1143 | ||||
| 20 | B | 1152 | 1109 | ||||
| 21 | B | 854 | 822 | ||||
| 22 | B | 745 | 717 | ||||
| 23 | B | 333 | 320 | ||||
| 24 | B | 235 | 227 |
| A | B | C |
|---|---|---|
| 1.41311 | 0.13099 | 0.12182 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.317 | 0.595 | 0.038 |
| C2 | -0.317 | -0.595 | 0.038 |
| N3 | -0.317 | 1.863 | -0.115 |
| N4 | 0.317 | -1.863 | -0.115 |
| H5 | 1.409 | 0.641 | 0.034 |
| H6 | -1.409 | -0.641 | 0.034 |
| H7 | -1.327 | 1.772 | -0.063 |
| H8 | 1.327 | -1.772 | -0.063 |
| H9 | -0.012 | 2.514 | 0.602 |
| H10 | 0.012 | -2.514 | 0.602 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3484 | 1.4253 | 2.4631 | 1.0934 | 2.1229 | 2.0238 | 2.5761 | 2.0271 | 3.1749 | C2 | 1.3484 | 2.4631 | 1.4253 | 2.1229 | 1.0934 | 2.5761 | 2.0238 | 3.1749 | 2.0271 | N3 | 1.4253 | 2.4631 | 3.7796 | 2.1195 | 2.7363 | 1.0154 | 3.9899 | 1.0152 | 4.4479 | N4 | 2.4631 | 1.4253 | 3.7796 | 2.7363 | 2.1195 | 3.9899 | 1.0154 | 4.4479 | 1.0152 | H5 | 1.0934 | 2.1229 | 2.1195 | 2.7363 | 3.0962 | 2.9618 | 2.4171 | 2.4191 | 3.4974 | H6 | 2.1229 | 1.0934 | 2.7363 | 2.1195 | 3.0962 | 2.4171 | 2.9618 | 3.4974 | 2.4191 | H7 | 2.0238 | 2.5761 | 1.0154 | 3.9899 | 2.9618 | 2.4171 | 4.4278 | 1.6494 | 4.5400 | H8 | 2.5761 | 2.0238 | 3.9899 | 1.0154 | 2.4171 | 2.9618 | 4.4278 | 4.5400 | 1.6494 | H9 | 2.0271 | 3.1749 | 1.0152 | 4.4479 | 2.4191 | 3.4974 | 1.6494 | 4.5400 | 5.0286 | H10 | 3.1749 | 2.0271 | 4.4479 | 1.0152 | 3.4974 | 2.4191 | 4.5400 | 1.6494 | 5.0286 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.225 | C1 | C2 | H6 | 120.419 | |
| C1 | N3 | H7 | 110.916 | C1 | N3 | H9 | 111.213 | |
| C2 | C1 | N3 | 125.225 | C2 | C1 | H5 | 120.419 | |
| C2 | N4 | H8 | 110.916 | C2 | N4 | H10 | 111.213 | |
| N3 | C1 | H5 | 113.947 | N4 | C2 | H6 | 113.947 | |
| H7 | N3 | H9 | 108.640 | H8 | N4 | H10 | 108.640 |