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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 | -208.597846 |
| Energy at 298.15K | -208.604179 |
| HF Energy | -207.949341 |
| Nuclear repulsion energy | 120.879119 |
| 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' | 3671 | 3505 | ||||
| 2 | A' | 3485 | 3328 | ||||
| 3 | A' | 3173 | 3030 | ||||
| 4 | A' | 3075 | 2936 | ||||
| 5 | A' | 1749 | 1670 | ||||
| 6 | A' | 1533 | 1464 | ||||
| 7 | A' | 1481 | 1414 | ||||
| 8 | A' | 1426 | 1361 | ||||
| 9 | A' | 1289 | 1231 | ||||
| 10 | A' | 1133 | 1082 | ||||
| 11 | A' | 1037 | 990 | ||||
| 12 | A' | 881 | 841 | ||||
| 13 | A' | 548 | 523 | ||||
| 14 | A' | 422 | 403 | ||||
| 15 | A" | 3154 | 3012 | ||||
| 16 | A" | 1517 | 1449 | ||||
| 17 | A" | 1088 | 1039 | ||||
| 18 | A" | 863 | 824 | ||||
| 19 | A" | 631 | 602 | ||||
| 20 | A" | 515 | 491 | ||||
| 21 | A" | 124 | 118 |
| A | B | C |
|---|---|---|
| 0.35823 | 0.30652 | 0.17046 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.131 | 0.000 |
| C2 | 0.964 | -1.026 | 0.000 |
| N3 | 0.224 | 1.395 | 0.000 |
| O4 | -1.291 | -0.313 | 0.000 |
| H5 | 2.000 | -0.670 | 0.000 |
| H6 | 0.793 | -1.650 | 0.886 |
| H7 | 0.793 | -1.650 | -0.886 |
| H8 | 1.232 | 1.578 | 0.000 |
| H9 | -1.840 | 0.498 | 0.000 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5061 | 1.2829 | 1.3657 | 2.1541 | 2.1415 | 2.1415 | 1.9000 | 1.8764 | C2 | 1.5061 | 2.5309 | 2.3652 | 1.0949 | 1.0968 | 1.0968 | 2.6175 | 3.1917 | N3 | 1.2829 | 2.5309 | 2.2831 | 2.7229 | 3.2212 | 3.2212 | 1.0242 | 2.2503 | O4 | 1.3657 | 2.3652 | 2.2831 | 3.3101 | 2.6298 | 2.6298 | 3.1531 | 0.9798 | H5 | 2.1541 | 1.0949 | 2.7229 | 3.3101 | 1.7889 | 1.7889 | 2.3754 | 4.0135 | H6 | 2.1415 | 1.0968 | 3.2212 | 2.6298 | 1.7889 | 1.7714 | 3.3757 | 3.5119 | H7 | 2.1415 | 1.0968 | 3.2212 | 2.6298 | 1.7889 | 1.7714 | 3.3757 | 3.5119 | H8 | 1.9000 | 2.6175 | 1.0242 | 3.1531 | 2.3754 | 3.3757 | 3.3757 | 3.2560 | H9 | 1.8764 | 3.1917 | 2.2503 | 0.9798 | 4.0135 | 3.5119 | 3.5119 | 3.2560 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.832 | C1 | C2 | H6 | 109.715 | |
| C1 | C2 | H7 | 109.715 | C1 | N3 | H8 | 110.377 | |
| C1 | O4 | H9 | 105.068 | C2 | C1 | N3 | 130.143 | |
| C2 | C1 | O4 | 110.802 | N3 | C1 | O4 | 119.055 | |
| H5 | C2 | H6 | 109.410 | H5 | C2 | H7 | 109.410 | |
| H6 | C2 | H7 | 107.700 |