GENERAL INFO
| Title: | /SCS-ADC2/scan_parameters/cos heptazine-cos_0_5 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/109 |
| Program: | TURBOMOLE 7.5.0 |
| Author: | Pires-Valverde, Danillo |
| Formula: | C6H3N7 |
| Calculation type: | Single point |
| Method(s): | ADC(2) |
MOLECULAR INFO
| Charge | 0 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N10 | 1.399275 |
| C1 | N16 | 1.333215 |
| C1 | N11 | 1.333193 |
| C2 | N10 | 1.399296 |
| C2 | N12 | 1.333204 |
| C2 | N9 | 1.333187 |
| C3 | N11 | 1.330662 |
| C3 | N12 | 1.330645 |
| C3 | H5 | 1.085960 |
| C4 | N10 | 1.399291 |
| C4 | N8 | 1.333211 |
| C4 | N15 | 1.333185 |
| C6 | N9 | 1.330662 |
| C6 | N8 | 1.330643 |
| C6 | H7 | 1.085962 |
| C13 | N15 | 1.330667 |
| C13 | N16 | 1.330641 |
| C13 | H14 | 1.085962 |
