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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 | -203.729208 |
| Energy at 298.15K | -203.733753 |
| HF Energy | -202.906063 |
| Nuclear repulsion energy | 106.978075 |
| 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' | 3176 | 3054 | ||||
| 2 | A' | 3036 | 2919 | ||||
| 3 | A' | 2193 | 2108 | ||||
| 4 | A' | 1504 | 1446 | ||||
| 5 | A' | 1460 | 1404 | ||||
| 6 | A' | 1302 | 1252 | ||||
| 7 | A' | 1149 | 1104 | ||||
| 8 | A' | 920 | 885 | ||||
| 9 | A' | 655 | 630 | ||||
| 10 | A' | 231 | 222 | ||||
| 11 | A" | 3111 | 2991 | ||||
| 12 | A" | 1497 | 1439 | ||||
| 13 | A" | 1118 | 1075 | ||||
| 14 | A" | 527 | 507 | ||||
| 15 | A" | 107 | 103 |
| A | B | C |
|---|---|---|
| 1.52108 | 0.17364 | 0.16065 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.092 | -1.581 | 0.000 |
| N2 | 0.681 | -0.322 | 0.000 |
| N3 | 0.000 | 0.720 | 0.000 |
| N4 | -0.486 | 1.775 | 0.000 |
| H5 | 0.637 | -2.393 | 0.000 |
| H6 | -0.722 | -1.662 | 0.896 |
| H7 | -0.722 | -1.662 | -0.896 |
| C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4772 | 2.3027 | 3.3787 | 1.0913 | 1.0977 | 1.0977 | N2 | 1.4772 | 1.2449 | 2.4000 | 2.0706 | 2.1363 | 2.1363 | N3 | 2.3027 | 1.2449 | 1.1616 | 3.1769 | 2.6450 | 2.6450 | N4 | 3.3787 | 2.4000 | 1.1616 | 4.3160 | 3.5592 | 3.5592 | H5 | 1.0913 | 2.0706 | 3.1769 | 4.3160 | 1.7840 | 1.7840 | H6 | 1.0977 | 2.1363 | 2.6450 | 3.5592 | 1.7840 | 1.7919 | H7 | 1.0977 | 2.1363 | 2.6450 | 3.5592 | 1.7840 | 1.7919 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 115.281 | N2 | C1 | H5 | 106.474 | |
| N2 | C1 | H6 | 111.272 | N2 | C1 | H7 | 111.272 | |
| N2 | N3 | N4 | 171.605 | H5 | C1 | H6 | 109.170 | |
| H5 | C1 | H7 | 109.170 | H6 | C1 | H7 | 109.408 |