| |
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 | TD | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -408.398749 |
| Energy at 298.15K | -408.397268 |
| HF Energy | -407.040125 |
| Nuclear repulsion energy | 317.839619 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 2112 | 2042 | ||||
| 2 | A1 | 577 | 557 | ||||
| 3 | E | 546 | 528 | ||||
| 3 | E | 546 | 528 | ||||
| 4 | E | 106 | 103 | ||||
| 4 | E | 106 | 103 | ||||
| 5 | T1 | 326 | 315 | ||||
| 5 | T1 | 326 | 315 | ||||
| 5 | T1 | 326 | 315 | ||||
| 6 | T2 | 2136 | 2066 | ||||
| 6 | T2 | 2136 | 2066 | ||||
| 6 | T2 | 2136 | 2066 | ||||
| 7 | T2 | 1062 | 1026 | ||||
| 7 | T2 | 1062 | 1026 | ||||
| 7 | T2 | 1062 | 1026 | ||||
| 8 | T2 | 535 | 518 | ||||
| 8 | T2 | 535 | 518 | ||||
| 8 | T2 | 535 | 518 | ||||
| 9 | T2 | 140 | 135 | ||||
| 9 | T2 | 140 | 135 | ||||
| 9 | T2 | 140 | 135 |
| A | B | C |
|---|---|---|
| 0.04951 | 0.04951 | 0.04951 |
Point Group is Td
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.863 | 0.863 | 0.863 |
| C3 | -0.863 | -0.863 | 0.863 |
| C4 | -0.863 | 0.863 | -0.863 |
| C5 | 0.863 | -0.863 | -0.863 |
| N6 | 1.550 | 1.550 | 1.550 |
| N7 | -1.550 | -1.550 | 1.550 |
| N8 | -1.550 | 1.550 | -1.550 |
| N9 | 1.550 | -1.550 | -1.550 |
| C1 | C2 | C3 | C4 | C5 | N6 | N7 | N8 | N9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4951 | 1.4951 | 1.4951 | 1.4951 | 2.6839 | 2.6839 | 2.6839 | 2.6839 | C2 | 1.4951 | 2.4415 | 2.4415 | 2.4415 | 1.1888 | 3.4805 | 3.4805 | 3.4805 | C3 | 1.4951 | 2.4415 | 2.4415 | 2.4415 | 3.4805 | 1.1888 | 3.4805 | 3.4805 | C4 | 1.4951 | 2.4415 | 2.4415 | 2.4415 | 3.4805 | 3.4805 | 1.1888 | 3.4805 | C5 | 1.4951 | 2.4415 | 2.4415 | 2.4415 | 3.4805 | 3.4805 | 3.4805 | 1.1888 | N6 | 2.6839 | 1.1888 | 3.4805 | 3.4805 | 3.4805 | 4.3827 | 4.3827 | 4.3827 | N7 | 2.6839 | 3.4805 | 1.1888 | 3.4805 | 3.4805 | 4.3827 | 4.3827 | 4.3827 | N8 | 2.6839 | 3.4805 | 3.4805 | 1.1888 | 3.4805 | 4.3827 | 4.3827 | 4.3827 | N9 | 2.6839 | 3.4805 | 3.4805 | 3.4805 | 1.1888 | 4.3827 | 4.3827 | 4.3827 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N6 | 180.000 | C1 | C3 | N7 | 180.000 | |
| C1 | C4 | N8 | 180.000 | C1 | C5 | N9 | 180.000 | |
| C2 | C1 | C3 | 109.471 | C2 | C1 | C4 | 109.471 | |
| C2 | C1 | C5 | 109.471 | C3 | C1 | C4 | 109.471 | |
| C3 | C1 | C5 | 109.471 | C4 | C1 | C5 | 109.471 |