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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 | C3 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -206.248215 |
| Energy at 298.15K | -206.258320 |
| HF Energy | -205.360133 |
| Nuclear repulsion energy | 137.768351 |
| 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 | 3553 | 3371 | ||||
| 2 | A | 3461 | 3283 | ||||
| 3 | A | 3062 | 2905 | ||||
| 4 | A | 1643 | 1559 | ||||
| 5 | A | 1363 | 1293 | ||||
| 6 | A | 949 | 901 | ||||
| 7 | A | 867 | 823 | ||||
| 8 | A | 552 | 524 | ||||
| 9 | A | 301 | 285 | ||||
| 10 | E | 3554 | 3372 | ||||
| 10 | E | 3554 | 3371 | ||||
| 11 | E | 3465 | 3287 | ||||
| 11 | E | 3465 | 3287 | ||||
| 12 | E | 1653 | 1568 | ||||
| 12 | E | 1653 | 1568 | ||||
| 13 | E | 1422 | 1349 | ||||
| 13 | E | 1422 | 1349 | ||||
| 14 | E | 1231 | 1168 | ||||
| 14 | E | 1231 | 1167 | ||||
| 15 | E | 1056 | 1001 | ||||
| 15 | E | 1056 | 1001 | ||||
| 16 | E | 921 | 874 | ||||
| 16 | E | 920 | 873 | ||||
| 17 | E | 439 | 417 | ||||
| 17 | E | 439 | 416 | ||||
| 18 | E | 264 | 251 | ||||
| 18 | E | 264 | 250 |
| A | B | C |
|---|---|---|
| 0.29179 | 0.29179 | 0.16777 |
Point Group is C3
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.373 |
| H2 | 0.000 | 0.000 | 1.466 |
| N3 | 0.000 | 1.397 | -0.054 |
| N4 | 1.210 | -0.698 | -0.054 |
| N5 | -1.210 | -0.698 | -0.054 |
| H6 | 0.888 | 1.814 | 0.210 |
| H7 | 1.127 | -1.676 | 0.210 |
| H8 | -2.015 | -0.138 | 0.210 |
| H9 | -0.035 | 1.427 | -1.070 |
| H10 | 1.253 | -0.684 | -1.070 |
| H11 | -1.219 | -0.744 | -1.070 |
| C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0926 | 1.4607 | 1.4607 | 1.4607 | 2.0268 | 2.0268 | 2.0268 | 2.0300 | 2.0300 | 2.0300 | H2 | 1.0926 | 2.0640 | 2.0640 | 2.0640 | 2.3789 | 2.3789 | 2.3789 | 2.9100 | 2.9100 | 2.9100 | N3 | 1.4607 | 2.0640 | 2.4196 | 2.4196 | 1.0161 | 3.2841 | 2.5470 | 1.0174 | 2.6330 | 2.6646 | N4 | 1.4607 | 2.0640 | 2.4196 | 2.4196 | 2.5470 | 1.0161 | 3.2841 | 2.6646 | 1.0174 | 2.6330 | N5 | 1.4607 | 2.0640 | 2.4196 | 2.4196 | 3.2841 | 2.5470 | 1.0161 | 2.6330 | 2.6646 | 1.0174 | H6 | 2.0268 | 2.3789 | 1.0161 | 2.5470 | 3.2841 | 3.4990 | 3.4990 | 1.6244 | 2.8303 | 3.5523 | H7 | 2.0268 | 2.3789 | 3.2841 | 1.0161 | 2.5470 | 3.4990 | 3.4990 | 3.5523 | 1.6244 | 2.8303 | H8 | 2.0268 | 2.3789 | 2.5470 | 3.2841 | 1.0161 | 3.4990 | 3.4990 | 2.8303 | 3.5523 | 1.6244 | H9 | 2.0300 | 2.9100 | 1.0174 | 2.6646 | 2.6330 | 1.6244 | 3.5523 | 2.8303 | 2.4726 | 2.4726 | H10 | 2.0300 | 2.9100 | 2.6330 | 1.0174 | 2.6646 | 2.8303 | 1.6244 | 3.5523 | 2.4726 | 2.4726 | H11 | 2.0300 | 2.9100 | 2.6646 | 2.6330 | 1.0174 | 3.5523 | 2.8303 | 1.6244 | 2.4726 | 2.4726 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N3 | H6 | 108.496 | C1 | N3 | H9 | 108.677 | |
| C1 | N4 | H7 | 108.496 | C1 | N4 | H10 | 108.677 | |
| C1 | N5 | H8 | 108.496 | C1 | N5 | H11 | 108.677 | |
| H2 | C1 | N3 | 106.989 | H2 | C1 | N4 | 106.989 | |
| H2 | C1 | N5 | 106.989 | N3 | C1 | N4 | 111.835 | |
| N3 | C1 | N5 | 111.835 | N4 | C1 | N5 | 111.835 | |
| H6 | N3 | H9 | 106.034 | H7 | N4 | H10 | 106.034 | |
| H8 | N5 | H11 | 106.034 |