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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -134.717113 |
| Energy at 298.15K | -134.725354 |
| HF Energy | -134.237655 |
| Nuclear repulsion energy | 84.014380 |
| 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' | 3514 | 3337 | 0.96 | |||
| 2 | A' | 3151 | 2993 | 39.54 | |||
| 3 | A' | 3104 | 2949 | 53.90 | |||
| 4 | A' | 2997 | 2847 | 117.24 | |||
| 5 | A' | 1568 | 1489 | 1.04 | |||
| 6 | A' | 1549 | 1472 | 9.91 | |||
| 7 | A' | 1518 | 1441 | 0.71 | |||
| 8 | A' | 1306 | 1241 | 1.05 | |||
| 9 | A' | 1229 | 1167 | 9.26 | |||
| 10 | A' | 974 | 925 | 0.77 | |||
| 11 | A' | 837 | 795 | 122.64 | |||
| 12 | A' | 401 | 381 | 5.47 | |||
| 13 | A' | 284 | 270 | 3.01 | |||
| 14 | A" | 3150 | 2992 | 23.29 | |||
| 15 | A" | 3104 | 2948 | 23.01 | |||
| 16 | A" | 2993 | 2842 | 35.87 | |||
| 17 | A" | 1564 | 1486 | 11.57 | |||
| 18 | A" | 1536 | 1459 | 3.19 | |||
| 19 | A" | 1529 | 1452 | 7.71 | |||
| 20 | A" | 1488 | 1413 | 0.97 | |||
| 21 | A" | 1213 | 1152 | 27.92 | |||
| 22 | A" | 1127 | 1070 | 0.57 | |||
| 23 | A" | 1056 | 1003 | 8.71 | |||
| 24 | A" | 242 | 230 | 0.17 |
| A | B | C |
|---|---|---|
| 1.13923 | 0.31217 | 0.27506 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.586 | 0.000 |
| H2 | -0.789 | 1.194 | 0.000 |
| C3 | 0.027 | -0.224 | 1.210 |
| C4 | 0.027 | -0.224 | -1.210 |
| H5 | -0.802 | -0.954 | 1.268 |
| H6 | -0.802 | -0.954 | -1.268 |
| H7 | 0.968 | -0.784 | 1.266 |
| H8 | 0.968 | -0.784 | -1.266 |
| H9 | -0.026 | 0.431 | 2.087 |
| H10 | -0.026 | 0.431 | -2.087 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0179 | 1.4558 | 1.4558 | 2.1606 | 2.1606 | 2.0898 | 2.0898 | 2.0935 | 2.0935 | H2 | 1.0179 | 2.0347 | 2.0347 | 2.4948 | 2.4948 | 2.9337 | 2.9337 | 2.3498 | 2.3498 | C3 | 1.4558 | 2.0347 | 2.4198 | 1.1067 | 2.7135 | 1.0972 | 2.7078 | 1.0959 | 3.3618 | C4 | 1.4558 | 2.0347 | 2.4198 | 2.7135 | 1.1067 | 2.7078 | 1.0972 | 3.3618 | 1.0959 | H5 | 2.1606 | 2.4948 | 1.1067 | 2.7135 | 2.5368 | 1.7789 | 3.0966 | 1.7867 | 3.7123 | H6 | 2.1606 | 2.4948 | 2.7135 | 1.1067 | 2.5368 | 3.0966 | 1.7789 | 3.7123 | 1.7867 | H7 | 2.0898 | 2.9337 | 1.0972 | 2.7078 | 1.7789 | 3.0966 | 2.5326 | 1.7716 | 3.7027 | H8 | 2.0898 | 2.9337 | 2.7078 | 1.0972 | 3.0966 | 1.7789 | 2.5326 | 3.7027 | 1.7716 | H9 | 2.0935 | 2.3498 | 1.0959 | 3.3618 | 1.7867 | 3.7123 | 1.7716 | 3.7027 | 4.1742 | H10 | 2.0935 | 2.3498 | 3.3618 | 1.0959 | 3.7123 | 1.7867 | 3.7027 | 1.7716 | 4.1742 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 114.268 | N1 | C3 | H7 | 109.077 | |
| N1 | C3 | H9 | 109.454 | N1 | C4 | H6 | 114.268 | |
| N1 | C4 | H8 | 109.077 | N1 | C4 | H10 | 109.454 | |
| H2 | N1 | C3 | 109.408 | H2 | N1 | C4 | 109.408 | |
| C3 | N1 | C4 | 112.424 | H5 | C3 | H7 | 107.643 | |
| H5 | C3 | H9 | 108.429 | H6 | C4 | H8 | 107.643 | |
| H6 | C4 | H10 | 108.429 | H7 | C3 | H9 | 107.769 | |
| H8 | C4 | H10 | 107.769 |