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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 | -133.502002 |
| Energy at 298.15K | -133.507558 |
| HF Energy | -133.060001 |
| Nuclear repulsion energy | 72.013418 |
| 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' | 3232 | 3034 | 30.89 | |||
| 2 | A' | 3158 | 2964 | 25.86 | |||
| 3 | A' | 3094 | 2904 | 40.77 | |||
| 4 | A' | 3061 | 2873 | 37.99 | |||
| 5 | A' | 1787 | 1678 | 17.51 | |||
| 6 | A' | 1568 | 1471 | 18.39 | |||
| 7 | A' | 1536 | 1442 | 0.46 | |||
| 8 | A' | 1498 | 1406 | 1.70 | |||
| 9 | A' | 1289 | 1209 | 12.10 | |||
| 10 | A' | 1160 | 1088 | 0.86 | |||
| 11 | A' | 1005 | 943 | 11.00 | |||
| 12 | A' | 503 | 472 | 5.36 | |||
| 13 | A" | 3183 | 2988 | 17.90 | |||
| 14 | A" | 1539 | 1445 | 3.88 | |||
| 15 | A" | 1173 | 1101 | 0.64 | |||
| 16 | A" | 1075 | 1009 | 20.18 | |||
| 17 | A" | 713 | 669 | 0.80 | |||
| 18 | A" | 217 | 204 | 7.85 |
| A | B | C |
|---|---|---|
| 1.74150 | 0.35666 | 0.31329 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.076 | -0.419 | 0.000 |
| N2 | 0.000 | 0.565 | 0.000 |
| C3 | 1.187 | 0.111 | 0.000 |
| H4 | -0.720 | -1.460 | 0.000 |
| H5 | -1.701 | -0.253 | 0.882 |
| H6 | -1.701 | -0.253 | -0.882 |
| H7 | 1.433 | -0.959 | 0.000 |
| H8 | 2.022 | 0.810 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4578 | 2.3236 | 1.1001 | 1.0940 | 1.0940 | 2.5656 | 3.3326 | N2 | 1.4578 | 1.2707 | 2.1494 | 2.0837 | 2.0837 | 2.0917 | 2.0371 | C3 | 2.3236 | 1.2707 | 2.4707 | 3.0415 | 3.0415 | 1.0980 | 1.0891 | H4 | 1.1001 | 2.1494 | 2.4707 | 1.7878 | 1.7878 | 2.2102 | 3.5598 | H5 | 1.0940 | 2.0837 | 3.0415 | 1.7878 | 1.7642 | 3.3310 | 3.9715 | H6 | 1.0940 | 2.0837 | 3.0415 | 1.7878 | 1.7642 | 3.3310 | 3.9715 | H7 | 2.5656 | 2.0917 | 1.0980 | 2.2102 | 3.3310 | 3.3310 | 1.8643 | H8 | 3.3326 | 2.0371 | 1.0891 | 3.5598 | 3.9715 | 3.9715 | 1.8643 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.609 | N2 | C1 | H4 | 113.606 | |
| N2 | C1 | H5 | 108.649 | N2 | C1 | H6 | 108.649 | |
| N2 | C3 | H7 | 123.870 | N2 | C3 | H8 | 119.175 | |
| H4 | C1 | H5 | 109.141 | H4 | C1 | H6 | 109.141 | |
| H5 | C1 | H6 | 107.476 | H7 | C3 | H8 | 116.955 |