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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 | C3 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -205.946163 |
| Energy at 298.15K | -205.956414 |
| HF Energy | -205.264802 |
| Nuclear repulsion energy | 137.243829 |
| 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 | 3526 | 3367 | ||||
| 2 | A | 3422 | 3267 | ||||
| 3 | A | 3080 | 2940 | ||||
| 4 | A | 1700 | 1623 | ||||
| 5 | A | 1403 | 1340 | ||||
| 6 | A | 998 | 953 | ||||
| 7 | A | 890 | 850 | ||||
| 8 | A | 560 | 535 | ||||
| 9 | A | 319 | 305 | ||||
| 10 | E | 3526 | 3367 | ||||
| 10 | E | 3526 | 3367 | ||||
| 11 | E | 3426 | 3271 | ||||
| 11 | E | 3426 | 3271 | ||||
| 12 | E | 1712 | 1635 | ||||
| 12 | E | 1712 | 1634 | ||||
| 13 | E | 1449 | 1383 | ||||
| 13 | E | 1449 | 1383 | ||||
| 14 | E | 1253 | 1197 | ||||
| 14 | E | 1253 | 1197 | ||||
| 15 | E | 1080 | 1031 | ||||
| 15 | E | 1080 | 1031 | ||||
| 16 | E | 967 | 924 | ||||
| 16 | E | 967 | 923 | ||||
| 17 | E | 447 | 427 | ||||
| 17 | E | 447 | 427 | ||||
| 18 | E | 304 | 290 | ||||
| 18 | E | 304 | 290 |
| A | B | C |
|---|---|---|
| 0.28980 | 0.28980 | 0.16683 |
Point Group is C3
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.370 |
| H2 | 0.000 | 0.000 | 1.469 |
| N3 | 0.000 | 1.401 | -0.056 |
| N4 | 1.213 | -0.701 | -0.056 |
| N5 | -1.213 | -0.701 | -0.056 |
| H6 | 0.883 | 1.824 | 0.244 |
| H7 | 1.138 | -1.677 | 0.244 |
| H8 | -2.021 | -0.147 | 0.244 |
| H9 | 0.015 | 1.428 | -1.082 |
| H10 | 1.229 | -0.727 | -1.082 |
| H11 | -1.244 | -0.701 | -1.082 |
| C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0993 | 1.4643 | 1.4643 | 1.4643 | 2.0307 | 2.0307 | 2.0307 | 2.0357 | 2.0357 | 2.0357 | H2 | 1.0993 | 2.0709 | 2.0709 | 2.0709 | 2.3681 | 2.3681 | 2.3681 | 2.9229 | 2.9229 | 2.9229 | N3 | 1.4643 | 2.0709 | 2.4267 | 2.4267 | 1.0242 | 3.2954 | 2.5640 | 1.0260 | 2.6625 | 2.6489 | N4 | 1.4643 | 2.0709 | 2.4267 | 2.4267 | 2.5640 | 1.0242 | 3.2954 | 2.6489 | 1.0260 | 2.6625 | N5 | 1.4643 | 2.0709 | 2.4267 | 2.4267 | 3.2954 | 2.5640 | 1.0242 | 2.6625 | 2.6489 | 1.0260 | H6 | 2.0307 | 2.3681 | 1.0242 | 2.5640 | 3.2954 | 3.5105 | 3.5105 | 1.6336 | 2.8956 | 3.5577 | H7 | 2.0307 | 2.3681 | 3.2954 | 1.0242 | 2.5640 | 3.5105 | 3.5105 | 3.5577 | 1.6336 | 2.8956 | H8 | 2.0307 | 2.3681 | 2.5640 | 3.2954 | 1.0242 | 3.5105 | 3.5105 | 2.8956 | 3.5577 | 1.6336 | H9 | 2.0357 | 2.9229 | 1.0260 | 2.6489 | 2.6625 | 1.6336 | 3.5577 | 2.8956 | 2.4727 | 2.4727 | H10 | 2.0357 | 2.9229 | 2.6625 | 1.0260 | 2.6489 | 2.8956 | 1.6336 | 3.5577 | 2.4727 | 2.4727 | H11 | 2.0357 | 2.9229 | 2.6489 | 2.6625 | 1.0260 | 3.5577 | 2.8956 | 1.6336 | 2.4727 | 2.4727 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N3 | H6 | 108.069 | C1 | N3 | H9 | 108.378 | |
| C1 | N4 | H7 | 108.069 | C1 | N4 | H10 | 108.378 | |
| C1 | N5 | H8 | 108.069 | C1 | N5 | H11 | 108.378 | |
| H2 | C1 | N3 | 106.902 | H2 | C1 | N4 | 106.902 | |
| H2 | C1 | N5 | 106.902 | N3 | C1 | N4 | 111.914 | |
| N3 | C1 | N5 | 111.914 | N4 | C1 | N5 | 111.914 | |
| H6 | N3 | H9 | 105.649 | H7 | N4 | H10 | 105.649 | |
| H8 | N5 | H11 | 105.649 |