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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 | -173.999345 |
| Energy at 298.15K | -174.009901 |
| HF Energy | -173.349963 |
| Nuclear repulsion energy | 136.061793 |
| 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' | 3525 | 3341 | 0.26 | |||
| 2 | A' | 3179 | 3013 | 46.27 | |||
| 3 | A' | 3164 | 3000 | 40.55 | |||
| 4 | A' | 3078 | 2918 | 5.66 | |||
| 5 | A' | 3010 | 2853 | 66.10 | |||
| 6 | A' | 1655 | 1569 | 38.20 | |||
| 7 | A' | 1531 | 1451 | 7.81 | |||
| 8 | A' | 1518 | 1439 | 3.46 | |||
| 9 | A' | 1441 | 1366 | 17.22 | |||
| 10 | A' | 1404 | 1331 | 18.32 | |||
| 11 | A' | 1231 | 1167 | 4.79 | |||
| 12 | A' | 1184 | 1122 | 14.49 | |||
| 13 | A' | 1023 | 969 | 4.89 | |||
| 14 | A' | 880 | 834 | 127.97 | |||
| 15 | A' | 842 | 798 | 3.95 | |||
| 16 | A' | 480 | 455 | 10.26 | |||
| 17 | A' | 368 | 349 | 0.12 | |||
| 18 | A' | 282 | 267 | 0.20 | |||
| 19 | A" | 3626 | 3437 | 0.28 | |||
| 20 | A" | 3174 | 3009 | 0.13 | |||
| 21 | A" | 3162 | 2997 | 20.53 | |||
| 22 | A" | 3075 | 2915 | 35.41 | |||
| 23 | A" | 1508 | 1430 | 0.56 | |||
| 24 | A" | 1508 | 1429 | 0.15 | |||
| 25 | A" | 1442 | 1367 | 16.10 | |||
| 26 | A" | 1406 | 1333 | 0.18 | |||
| 27 | A" | 1281 | 1214 | 0.00 | |||
| 28 | A" | 1060 | 1005 | 1.38 | |||
| 29 | A" | 984 | 933 | 0.33 | |||
| 30 | A" | 949 | 900 | 0.01 | |||
| 31 | A" | 415 | 393 | 11.57 | |||
| 32 | A" | 295 | 280 | 31.03 | |||
| 33 | A" | 211 | 200 | 8.04 |
| A | B | C |
|---|---|---|
| 0.28053 | 0.26856 | 0.15696 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.295 | 0.220 | 0.000 |
| N2 | -0.916 | 1.046 | 0.000 |
| H3 | 1.212 | 0.826 | 0.000 |
| C4 | 0.295 | -0.638 | 1.254 |
| C5 | 0.295 | -0.638 | -1.254 |
| H6 | -0.925 | 1.651 | -0.815 |
| H7 | -0.925 | 1.651 | 0.815 |
| H8 | -0.596 | -1.268 | 1.270 |
| H9 | -0.596 | -1.268 | -1.270 |
| H10 | 1.180 | -1.273 | 1.289 |
| H11 | 1.180 | -1.273 | -1.289 |
| H12 | 0.290 | -0.017 | 2.153 |
| H13 | 0.290 | -0.017 | -2.153 |
| C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4659 | 1.0998 | 1.5194 | 1.5194 | 2.0490 | 2.0490 | 2.1491 | 2.1491 | 2.1625 | 2.1625 | 2.1657 | 2.1657 | N2 | 1.4659 | 2.1398 | 2.4238 | 2.4238 | 1.0144 | 1.0144 | 2.6588 | 2.6588 | 3.3820 | 3.3820 | 2.6870 | 2.6870 | H3 | 1.0998 | 2.1398 | 2.1349 | 2.1349 | 2.4313 | 2.4313 | 3.0440 | 3.0440 | 2.4640 | 2.4640 | 2.4891 | 2.4891 | C4 | 1.5194 | 2.4238 | 2.1349 | 2.5086 | 3.3173 | 2.6301 | 1.0909 | 2.7499 | 1.0907 | 2.7675 | 1.0918 | 3.4630 | C5 | 1.5194 | 2.4238 | 2.1349 | 2.5086 | 2.6301 | 3.3173 | 2.7499 | 1.0909 | 2.7675 | 1.0907 | 3.4630 | 1.0918 | H6 | 2.0490 | 1.0144 | 2.4313 | 3.3173 | 2.6301 | 1.6292 | 3.6015 | 2.9719 | 4.1724 | 3.6342 | 3.6143 | 2.4595 | H7 | 2.0490 | 1.0144 | 2.4313 | 2.6301 | 3.3173 | 1.6292 | 2.9719 | 3.6015 | 3.6342 | 4.1724 | 2.4595 | 3.6143 | H8 | 2.1491 | 2.6588 | 3.0440 | 1.0909 | 2.7499 | 3.6015 | 2.9719 | 2.5401 | 1.7763 | 3.1154 | 1.7685 | 3.7502 | H9 | 2.1491 | 2.6588 | 3.0440 | 2.7499 | 1.0909 | 2.9719 | 3.6015 | 2.5401 | 3.1154 | 1.7763 | 3.7502 | 1.7685 | H10 | 2.1625 | 3.3820 | 2.4640 | 1.0907 | 2.7675 | 4.1724 | 3.6342 | 1.7763 | 3.1154 | 2.5788 | 1.7651 | 3.7707 | H11 | 2.1625 | 3.3820 | 2.4640 | 2.7675 | 1.0907 | 3.6342 | 4.1724 | 3.1154 | 1.7763 | 2.5788 | 3.7707 | 1.7651 | H12 | 2.1657 | 2.6870 | 2.4891 | 1.0918 | 3.4630 | 3.6143 | 2.4595 | 1.7685 | 3.7502 | 1.7651 | 3.7707 | 4.3054 | H13 | 2.1657 | 2.6870 | 2.4891 | 3.4630 | 1.0918 | 2.4595 | 3.6143 | 3.7502 | 1.7685 | 3.7707 | 1.7651 | 4.3054 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.061 | C1 | N2 | H7 | 110.061 | |
| C1 | C4 | H8 | 109.745 | C1 | C4 | H10 | 110.820 | |
| C1 | C4 | H12 | 111.013 | C1 | C5 | H9 | 109.745 | |
| C1 | C5 | H11 | 110.820 | C1 | C5 | H13 | 111.013 | |
| N2 | C1 | H3 | 112.237 | N2 | C1 | C4 | 108.548 | |
| N2 | C1 | C5 | 108.548 | H3 | C1 | C4 | 108.126 | |
| H3 | C1 | C5 | 108.126 | C4 | C1 | C5 | 111.285 | |
| H6 | N2 | H7 | 106.833 | H8 | C4 | H10 | 109.016 | |
| H8 | C4 | H12 | 108.236 | H9 | C5 | H11 | 109.016 | |
| H9 | C5 | H13 | 108.236 | H10 | C4 | H12 | 107.940 | |
| H11 | C5 | H13 | 107.940 |