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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 | C1 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -171.491110 |
| Energy at 298.15K | -171.499594 |
| HF Energy | -171.114819 |
| Nuclear repulsion energy | 124.032396 |
| 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 | 3437 | 3281 | 1.58 | |||
| 2 | A | 3314 | 3163 | 10.90 | |||
| 3 | A | 3210 | 3064 | 4.31 | |||
| 4 | A | 3130 | 2988 | 45.53 | |||
| 5 | A | 1756 | 1676 | 9.20 | |||
| 6 | A | 1556 | 1485 | 5.25 | |||
| 7 | A | 1443 | 1378 | 22.13 | |||
| 8 | A | 1219 | 1164 | 4.88 | |||
| 9 | A | 1194 | 1139 | 1.23 | |||
| 10 | A | 1135 | 1083 | 26.20 | |||
| 11 | A | 1002 | 957 | 6.51 | |||
| 12 | A | 834 | 796 | 0.39 | |||
| 13 | A | 788 | 752 | 29.02 | |||
| 14 | A | 766 | 731 | 165.70 | |||
| 15 | A | 408 | 389 | 6.52 | |||
| 16 | A | 3538 | 3377 | 0.04 | |||
| 17 | A | 3300 | 3149 | 0.23 | |||
| 18 | A | 3204 | 3058 | 10.63 | |||
| 19 | A | 1539 | 1469 | 3.06 | |||
| 20 | A | 1318 | 1258 | 0.89 | |||
| 21 | A | 1245 | 1188 | 0.02 | |||
| 22 | A | 1199 | 1145 | 0.52 | |||
| 23 | A | 1145 | 1093 | 3.67 | |||
| 24 | A | 915 | 873 | 2.16 | |||
| 25 | A | 848 | 809 | 9.13 | |||
| 26 | A | 411 | 392 | 11.88 | |||
| 27 | A | 295 | 282 | 44.46 |
| A | B | C |
|---|---|---|
| 0.53038 | 0.22116 | 0.19082 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.553 | 0.000 |
| H2 | -0.405 | 1.565 | 0.000 |
| N3 | 1.448 | 0.348 | 0.000 |
| C4 | -0.805 | -0.493 | 0.766 |
| C5 | -0.805 | -0.493 | -0.766 |
| H6 | 1.887 | 0.736 | 0.838 |
| H7 | 1.887 | 0.736 | -0.838 |
| H8 | -1.704 | -0.177 | 1.280 |
| H9 | -1.704 | -0.177 | -1.280 |
| H10 | -0.217 | -1.261 | 1.251 |
| H11 | -0.217 | -1.261 | -1.251 |
| C1 | H2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0908 | 1.4624 | 1.5257 | 1.5257 | 2.0729 | 2.0729 | 2.2531 | 2.2531 | 2.2139 | 2.2139 | H2 | 1.0908 | 2.2175 | 2.2321 | 2.2321 | 2.5781 | 2.5781 | 2.5223 | 2.5223 | 3.0965 | 3.0965 | N3 | 1.4624 | 2.2175 | 2.5238 | 2.5238 | 1.0225 | 1.0225 | 3.4427 | 3.4427 | 2.6319 | 2.6319 | C4 | 1.5257 | 2.2321 | 2.5238 | 1.5318 | 2.9602 | 3.3660 | 1.0831 | 2.2573 | 1.0820 | 2.2368 | C5 | 1.5257 | 2.2321 | 2.5238 | 1.5318 | 3.3660 | 2.9602 | 2.2573 | 1.0831 | 2.2368 | 1.0820 | H6 | 2.0729 | 2.5781 | 1.0225 | 2.9602 | 3.3660 | 1.6758 | 3.7321 | 4.2684 | 2.9303 | 3.5748 | H7 | 2.0729 | 2.5781 | 1.0225 | 3.3660 | 2.9602 | 1.6758 | 4.2684 | 3.7321 | 3.5748 | 2.9303 | H8 | 2.2531 | 2.5223 | 3.4427 | 1.0831 | 2.2573 | 3.7321 | 4.2684 | 2.5605 | 1.8404 | 3.1294 | H9 | 2.2531 | 2.5223 | 3.4427 | 2.2573 | 1.0831 | 4.2684 | 3.7321 | 2.5605 | 3.1294 | 1.8404 | H10 | 2.2139 | 3.0965 | 2.6319 | 1.0820 | 2.2368 | 2.9303 | 3.5748 | 1.8404 | 3.1294 | 2.5018 | H11 | 2.2139 | 3.0965 | 2.6319 | 2.2368 | 1.0820 | 3.5748 | 2.9303 | 3.1294 | 1.8404 | 2.5018 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N3 | H6 | 111.855 | C1 | N3 | H7 | 111.855 | |
| C1 | C4 | C5 | 59.868 | C1 | C4 | H8 | 118.477 | |
| C1 | C4 | H10 | 115.143 | C1 | C5 | C4 | 59.868 | |
| C1 | C5 | H9 | 118.477 | C1 | C5 | H11 | 115.143 | |
| H2 | C1 | N3 | 119.869 | H2 | C1 | C4 | 116.103 | |
| H2 | C1 | C5 | 116.103 | N3 | C1 | C4 | 115.249 | |
| N3 | C1 | C5 | 115.249 | C4 | C1 | C5 | 60.264 | |
| C4 | C5 | H9 | 118.352 | C4 | C5 | H11 | 116.631 | |
| C5 | C4 | H8 | 118.352 | C5 | C4 | H10 | 116.631 | |
| H6 | N3 | H7 | 110.074 | H8 | C4 | H10 | 116.432 | |
| H9 | C5 | H11 | 116.432 |