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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -285.762003 |
| Energy at 298.15K | -285.769987 |
| HF Energy | -284.870541 |
| Nuclear repulsion energy | 228.463109 |
| 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 | 3817 | 3574 | 38.69 | |||
| 2 | A | 3670 | 3437 | 44.30 | |||
| 3 | A | 3340 | 3128 | 8.60 | |||
| 4 | A | 3243 | 3037 | 10.96 | |||
| 5 | A | 3239 | 3033 | 2.50 | |||
| 6 | A | 3220 | 3016 | 11.90 | |||
| 7 | A | 3132 | 2933 | 13.41 | |||
| 8 | A | 1800 | 1685 | 203.66 | |||
| 9 | A | 1719 | 1610 | 30.37 | |||
| 10 | A | 1654 | 1549 | 100.24 | |||
| 11 | A | 1552 | 1453 | 12.95 | |||
| 12 | A | 1531 | 1434 | 6.72 | |||
| 13 | A | 1491 | 1397 | 17.91 | |||
| 14 | A | 1462 | 1369 | 10.86 | |||
| 15 | A | 1427 | 1336 | 67.67 | |||
| 16 | A | 1266 | 1186 | 48.64 | |||
| 17 | A | 1120 | 1049 | 3.04 | |||
| 18 | A | 1099 | 1029 | 0.14 | |||
| 19 | A | 1047 | 980 | 4.78 | |||
| 20 | A | 983 | 920 | 2.24 | |||
| 21 | A | 937 | 878 | 36.85 | |||
| 22 | A | 823 | 771 | 13.52 | |||
| 23 | A | 767 | 718 | 4.99 | |||
| 24 | A | 692 | 648 | 16.63 | |||
| 25 | A | 583 | 546 | 37.82 | |||
| 26 | A | 570 | 533 | 8.42 | |||
| 27 | A | 514 | 481 | 10.96 | |||
| 28 | A | 422 | 396 | 206.59 | |||
| 29 | A | 374 | 351 | 4.67 | |||
| 30 | A | 313 | 293 | 4.29 | |||
| 31 | A | 265 | 248 | 8.88 | |||
| 32 | A | 168 | 157 | 0.18 | |||
| 33 | A | 80 | 75 | 3.33 |
| A | B | C |
|---|---|---|
| 0.17310 | 0.11233 | 0.07291 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.661 | 0.759 | 0.266 |
| H2 | -2.613 | 0.442 | 0.356 |
| H3 | -1.378 | 1.529 | 0.847 |
| C4 | 1.666 | -0.908 | 0.277 |
| H5 | 1.494 | -1.335 | 1.265 |
| H6 | 1.522 | -1.709 | -0.446 |
| H7 | 2.692 | -0.550 | 0.223 |
| C8 | 1.062 | 1.460 | -0.291 |
| H9 | 0.337 | 2.217 | -0.554 |
| H10 | 2.104 | 1.748 | -0.303 |
| C11 | -0.744 | -0.217 | -0.041 |
| O12 | -1.077 | -1.359 | -0.363 |
| C13 | 0.695 | 0.200 | -0.003 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0075 | 1.0050 | 3.7210 | 3.9160 | 4.0897 | 4.5458 | 2.8660 | 2.6057 | 3.9341 | 1.3742 | 2.2853 | 2.4364 | H2 | 1.0075 | 1.7166 | 4.4871 | 4.5657 | 4.7288 | 5.3984 | 3.8676 | 3.5612 | 4.9387 | 2.0211 | 2.4735 | 3.3362 | H3 | 1.0050 | 1.7166 | 3.9405 | 4.0772 | 4.5345 | 4.6128 | 2.6932 | 2.3193 | 3.6738 | 2.0589 | 3.1454 | 2.6051 | C4 | 3.7210 | 4.4871 | 3.9405 | 1.0902 | 1.0884 | 1.0881 | 2.5085 | 3.4959 | 2.7539 | 2.5268 | 2.8523 | 1.4992 | H5 | 3.9160 | 4.5657 | 4.0772 | 1.0902 | 1.7513 | 1.7717 | 3.2279 | 4.1552 | 3.5130 | 2.8214 | 3.0426 | 2.1451 | H6 | 4.0897 | 4.7288 | 4.5345 | 1.0884 | 1.7513 | 1.7774 | 3.2053 | 4.1020 | 3.5086 | 2.7425 | 2.6234 | 2.1266 | H7 | 4.5458 | 5.3984 | 4.6128 | 1.0881 | 1.7717 | 1.7774 | 2.6383 | 3.7158 | 2.4301 | 3.4621 | 3.8991 | 2.1449 | C8 | 2.8660 | 3.8676 | 2.6932 | 2.5085 | 3.2279 | 3.2053 | 2.6383 | 1.0808 | 1.0815 | 2.4771 | 3.5390 | 1.3433 | H9 | 2.6057 | 3.5612 | 2.3193 | 3.4959 | 4.1552 | 4.1020 | 3.7158 | 1.0808 | 1.8453 | 2.7126 | 3.8501 | 2.1215 | H10 | 3.9341 | 4.9387 | 3.6738 | 2.7539 | 3.5130 | 3.5086 | 2.4301 | 1.0815 | 1.8453 | 3.4704 | 4.4472 | 2.1148 | C11 | 1.3742 | 2.0211 | 2.0589 | 2.5268 | 2.8214 | 2.7425 | 3.4621 | 2.4771 | 2.7126 | 3.4704 | 1.2320 | 1.4989 | O12 | 2.2853 | 2.4735 | 3.1454 | 2.8523 | 3.0426 | 2.6234 | 3.8991 | 3.5390 | 3.8501 | 4.4472 | 1.2320 | 2.3876 | C13 | 2.4364 | 3.3362 | 2.6051 | 1.4992 | 2.1451 | 2.1266 | 2.1449 | 1.3433 | 2.1215 | 2.1148 | 1.4989 | 2.3876 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | H11 | H12 | 122.439 | C1 | H11 | H13 | 115.922 | |
| C2 | C1 | C3 | 117.082 | C2 | C1 | H11 | 115.248 | |
| C3 | C1 | H11 | 119.041 | C4 | H13 | H8 | 123.802 | |
| C4 | H13 | H11 | 114.870 | O5 | C4 | N6 | 106.997 | |
| O5 | C4 | H7 | 108.850 | O5 | C4 | H13 | 110.885 | |
| N6 | C4 | H7 | 109.500 | N6 | C4 | H13 | 109.515 | |
| H7 | C4 | H13 | 111.002 | H8 | H13 | H11 | 121.181 | |
| H9 | H8 | H10 | 117.162 | H9 | H8 | H13 | 121.758 | |
| H10 | H8 | H13 | 121.045 | H12 | H11 | H13 | 121.612 |