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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -168.534523 |
| Energy at 298.15K | |
| HF Energy | -168.484328 |
| Nuclear repulsion energy | 79.651331 |
| 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 | 3773 | 3773 | 43.85 | |||
| 2 | A | 3729 | 3729 | 12.32 | |||
| 3 | A | 3543 | 3543 | 14.83 | |||
| 4 | A | 3452 | 3452 | 2.06 | |||
| 5 | A | 3321 | 3321 | 13.95 | |||
| 6 | A | 1893 | 1893 | 3.72 | |||
| 7 | A | 1657 | 1657 | 0.64 | |||
| 8 | A | 1606 | 1606 | 12.59 | |||
| 9 | A | 1513 | 1513 | 1.02 | |||
| 10 | A | 1495 | 1495 | 25.10 | |||
| 11 | A | 1254 | 1254 | 0.29 | |||
| 12 | A | 1211 | 1211 | 8.45 | |||
| 13 | A | 1133 | 1133 | 64.09 | |||
| 14 | A | 957 | 957 | 48.24 | |||
| 15 | A | 950 | 950 | 21.56 | |||
| 16 | A | 452 | 452 | 33.74 | |||
| 17 | A | 397 | 397 | 83.34 | |||
| 18 | A | 319 | 319 | 36.23 |
| A | B | C |
|---|---|---|
| 1.18765 | 0.30259 | 0.27052 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.285 | -0.157 | -0.013 |
| C2 | -0.046 | 0.563 | 0.054 |
| O3 | -1.228 | -0.278 | -0.129 |
| H4 | 1.238 | -0.724 | -0.906 |
| H5 | 1.234 | -0.908 | 0.732 |
| H6 | -0.071 | 1.114 | 1.022 |
| H7 | -0.068 | 1.300 | -0.775 |
| H8 | -1.227 | -0.834 | 0.729 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.5145 | 2.5188 | 1.0582 | 1.0593 | 2.1280 | 2.1291 | 2.7048 | C2 | 1.5145 | 1.4628 | 2.0560 | 2.0641 | 1.1140 | 1.1095 | 1.9497 | O3 | 2.5188 | 1.4628 | 2.6244 | 2.6834 | 2.1453 | 2.0623 | 1.0223 | H4 | 1.0582 | 2.0560 | 2.6244 | 1.6484 | 2.9684 | 2.4122 | 2.9598 | H5 | 1.0593 | 2.0641 | 2.6834 | 1.6484 | 2.4244 | 2.9732 | 2.4614 | H6 | 2.1280 | 1.1140 | 2.1453 | 2.9684 | 2.4244 | 1.8064 | 2.2841 | H7 | 2.1291 | 1.1095 | 2.0623 | 2.4122 | 2.9732 | 1.8064 | 2.8560 | H8 | 2.7048 | 1.9497 | 1.0223 | 2.9598 | 2.4614 | 2.2841 | 2.8560 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.548 | N1 | C2 | H6 | 107.128 | |
| N1 | C2 | H7 | 107.460 | C2 | N1 | H4 | 104.702 | |
| C2 | N1 | H5 | 105.261 | C2 | O3 | H8 | 101.896 | |
| O3 | C2 | H6 | 112.009 | O3 | C2 | H7 | 105.776 | |
| H4 | N1 | H5 | 102.241 | H6 | C2 | H7 | 108.670 |