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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 | -134.652352 |
| Energy at 298.15K | -134.660627 |
| HF Energy | -134.238442 |
| Nuclear repulsion energy | 84.331869 |
| 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' | 3618 | 3350 | 0.34 | |||
| 2 | A' | 3220 | 2981 | 42.14 | |||
| 3 | A' | 3174 | 2938 | 57.46 | |||
| 4 | A' | 3068 | 2840 | 120.92 | |||
| 5 | A' | 1601 | 1483 | 1.13 | |||
| 6 | A' | 1584 | 1466 | 9.90 | |||
| 7 | A' | 1553 | 1438 | 0.85 | |||
| 8 | A' | 1334 | 1235 | 0.68 | |||
| 9 | A' | 1255 | 1162 | 10.94 | |||
| 10 | A' | 993 | 919 | 2.37 | |||
| 11 | A' | 845 | 782 | 126.73 | |||
| 12 | A' | 406 | 376 | 6.01 | |||
| 13 | A' | 286 | 265 | 3.17 | |||
| 14 | A" | 3219 | 2980 | 24.85 | |||
| 15 | A" | 3172 | 2937 | 23.99 | |||
| 16 | A" | 3062 | 2835 | 37.63 | |||
| 17 | A" | 1598 | 1480 | 12.74 | |||
| 18 | A" | 1570 | 1453 | 2.65 | |||
| 19 | A" | 1563 | 1447 | 9.41 | |||
| 20 | A" | 1522 | 1409 | 1.07 | |||
| 21 | A" | 1243 | 1150 | 30.79 | |||
| 22 | A" | 1152 | 1067 | 0.37 | |||
| 23 | A" | 1080 | 1000 | 8.87 | |||
| 24 | A" | 243 | 225 | 0.17 |
| A | B | C |
|---|---|---|
| 1.15512 | 0.31334 | 0.27638 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.586 | 0.000 |
| H2 | -0.792 | 1.181 | 0.000 |
| C3 | 0.027 | -0.223 | 1.207 |
| C4 | 0.027 | -0.223 | -1.207 |
| H5 | -0.797 | -0.950 | 1.258 |
| H6 | -0.797 | -0.950 | -1.258 |
| H7 | 0.964 | -0.780 | 1.264 |
| H8 | 0.964 | -0.780 | -1.264 |
| H9 | -0.030 | 0.426 | 2.081 |
| H10 | -0.030 | 0.426 | -2.081 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0124 | 1.4534 | 1.4534 | 2.1498 | 2.1498 | 2.0839 | 2.0839 | 2.0880 | 2.0880 | H2 | 1.0124 | 2.0248 | 2.0248 | 2.4741 | 2.4741 | 2.9202 | 2.9202 | 2.3415 | 2.3415 | C3 | 1.4534 | 2.0248 | 2.4139 | 1.1001 | 2.6986 | 1.0914 | 2.7008 | 1.0901 | 3.3518 | C4 | 1.4534 | 2.0248 | 2.4139 | 2.6986 | 1.1001 | 2.7008 | 1.0914 | 3.3518 | 1.0901 | H5 | 2.1498 | 2.4741 | 1.1001 | 2.6986 | 2.5156 | 1.7699 | 3.0811 | 1.7772 | 3.6917 | H6 | 2.1498 | 2.4741 | 2.6986 | 1.1001 | 2.5156 | 3.0811 | 1.7699 | 3.6917 | 1.7772 | H7 | 2.0839 | 2.9202 | 1.0914 | 2.7008 | 1.7699 | 3.0811 | 2.5285 | 1.7629 | 3.6920 | H8 | 2.0839 | 2.9202 | 2.7008 | 1.0914 | 3.0811 | 1.7699 | 2.5285 | 3.6920 | 1.7629 | H9 | 2.0880 | 2.3415 | 1.0901 | 3.3518 | 1.7772 | 3.6917 | 1.7629 | 3.6920 | 4.1620 | H10 | 2.0880 | 2.3415 | 3.3518 | 1.0901 | 3.6917 | 1.7772 | 3.6920 | 1.7629 | 4.1620 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 113.972 | N1 | C3 | H7 | 109.123 | |
| N1 | C3 | H9 | 109.529 | N1 | C4 | H6 | 113.972 | |
| N1 | C4 | H8 | 109.123 | N1 | C4 | H10 | 109.529 | |
| H2 | N1 | C3 | 109.088 | H2 | N1 | C4 | 109.088 | |
| C3 | N1 | C4 | 112.288 | H5 | C3 | H7 | 107.728 | |
| H5 | C3 | H9 | 108.479 | H6 | C4 | H8 | 107.728 | |
| H6 | C4 | H10 | 108.479 | H7 | C3 | H9 | 107.826 | |
| H8 | C4 | H10 | 107.826 |
Electronic state