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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -257.936205 |
| Energy at 298.15K | -257.941824 |
| HF Energy | -256.841697 |
| Nuclear repulsion energy | 166.504545 |
| 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' | 3680 | 3543 | ||||
| 2 | A' | 3314 | 3191 | ||||
| 3 | A' | 1486 | 1431 | ||||
| 4 | A' | 1460 | 1405 | ||||
| 5 | A' | 1253 | 1206 | ||||
| 6 | A' | 1220 | 1174 | ||||
| 7 | A' | 1148 | 1105 | ||||
| 8 | A' | 1057 | 1018 | ||||
| 9 | A' | 1043 | 1005 | ||||
| 10 | A' | 999 | 962 | ||||
| 11 | A' | 950 | 914 | ||||
| 12 | A" | 879 | 846 | ||||
| 13 | A" | 737 | 710 | ||||
| 14 | A" | 693 | 667 | ||||
| 15 | A" | 603 | 581 |
| A | B | C |
|---|---|---|
| 0.35061 | 0.34382 | 0.17359 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.065 | 0.237 | 0.000 |
| N2 | 0.000 | 1.055 | 0.000 |
| N3 | -1.122 | 0.307 | 0.000 |
| N4 | -0.722 | -0.930 | 0.000 |
| N5 | 0.642 | -1.010 | 0.000 |
| H6 | 2.084 | 0.565 | 0.000 |
| H7 | -0.057 | 2.058 | 0.000 |
| C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3433 | 2.1878 | 2.1345 | 1.3166 | 1.0709 | 2.1394 | N2 | 1.3433 | 1.3485 | 2.1129 | 2.1628 | 2.1410 | 1.0046 | N3 | 2.1878 | 1.3485 | 1.3001 | 2.2010 | 3.2163 | 2.0498 | N4 | 2.1345 | 2.1129 | 1.3001 | 1.3664 | 3.1802 | 3.0618 | N5 | 1.3166 | 2.1628 | 2.2010 | 1.3664 | 2.1361 | 3.1469 | H6 | 1.0709 | 2.1410 | 3.2163 | 3.1802 | 2.1361 | 2.6100 | H7 | 2.1394 | 1.0046 | 2.0498 | 3.0618 | 3.1469 | 2.6100 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 108.738 | C1 | N2 | H7 | 130.789 | |
| C1 | N5 | N4 | 105.404 | N2 | C1 | N5 | 108.799 | |
| N2 | C1 | H6 | 124.567 | N2 | N3 | N4 | 105.820 | |
| N3 | N2 | H7 | 120.474 | N3 | N4 | N5 | 111.240 | |
| N5 | C1 | H6 | 126.634 |