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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 | -257.863858 |
| Energy at 298.15K | -257.869428 |
| HF Energy | -256.839508 |
| Nuclear repulsion energy | 165.841683 |
| 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' | 3659 | 3547 | ||||
| 2 | A' | 3294 | 3192 | ||||
| 3 | A' | 1471 | 1425 | ||||
| 4 | A' | 1446 | 1401 | ||||
| 5 | A' | 1238 | 1200 | ||||
| 6 | A' | 1204 | 1167 | ||||
| 7 | A' | 1136 | 1101 | ||||
| 8 | A' | 1046 | 1014 | ||||
| 9 | A' | 1029 | 998 | ||||
| 10 | A' | 990 | 959 | ||||
| 11 | A' | 937 | 908 | ||||
| 12 | A" | 851 | 825 | ||||
| 13 | A" | 728 | 706 | ||||
| 14 | A" | 684 | 663 | ||||
| 15 | A" | 570 | 552 |
| A | B | C |
|---|---|---|
| 0.34793 | 0.34097 | 0.17221 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.069 | 0.238 | 0.000 |
| N2 | 0.000 | 1.059 | 0.000 |
| N3 | -1.127 | 0.308 | 0.000 |
| N4 | -0.725 | -0.934 | 0.000 |
| N5 | 0.645 | -1.014 | 0.000 |
| H6 | 2.093 | 0.568 | 0.000 |
| H7 | -0.059 | 2.065 | 0.000 |
| C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3481 | 2.1969 | 2.1431 | 1.3217 | 1.0761 | 2.1470 | N2 | 1.3481 | 1.3540 | 2.1208 | 2.1710 | 2.1503 | 1.0072 | N3 | 2.1969 | 1.3540 | 1.3051 | 2.2106 | 3.2306 | 2.0556 | N4 | 2.1431 | 2.1208 | 1.3051 | 1.3728 | 3.1938 | 3.0715 | N5 | 1.3217 | 2.1710 | 2.2106 | 1.3728 | 2.1446 | 3.1580 | H6 | 1.0761 | 2.1503 | 3.2306 | 3.1938 | 2.1446 | 2.6217 | H7 | 2.1470 | 1.0072 | 2.0556 | 3.0715 | 3.1580 | 2.6217 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 108.787 | C1 | N2 | H7 | 130.883 | |
| C1 | N5 | N4 | 105.368 | N2 | C1 | N5 | 108.814 | |
| N2 | C1 | H6 | 124.620 | N2 | N3 | N4 | 105.776 | |
| N3 | N2 | H7 | 120.331 | N3 | N4 | N5 | 111.256 | |
| N5 | C1 | H6 | 126.567 |