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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 | -283.854641 |
| Energy at 298.15K | -283.862627 |
| HF Energy | -283.265303 |
| Nuclear repulsion energy | 226.454795 |
| 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 | 3705 | 3525 | 32.11 | |||
| 2 | A | 3565 | 3391 | 40.46 | |||
| 3 | A | 3253 | 3095 | 12.70 | |||
| 4 | A | 3178 | 3023 | 7.73 | |||
| 5 | A | 3171 | 3017 | 4.66 | |||
| 6 | A | 3155 | 3001 | 13.71 | |||
| 7 | A | 3088 | 2938 | 11.45 | |||
| 8 | A | 1726 | 1642 | 153.31 | |||
| 9 | A | 1693 | 1610 | 22.67 | |||
| 10 | A | 1666 | 1584 | 44.38 | |||
| 11 | A | 1597 | 1519 | 12.84 | |||
| 12 | A | 1578 | 1501 | 9.83 | |||
| 13 | A | 1517 | 1443 | 8.85 | |||
| 14 | A | 1484 | 1412 | 15.47 | |||
| 15 | A | 1373 | 1306 | 100.04 | |||
| 16 | A | 1264 | 1203 | 66.59 | |||
| 17 | A | 1132 | 1077 | 1.71 | |||
| 18 | A | 1107 | 1053 | 4.36 | |||
| 19 | A | 1070 | 1018 | 5.33 | |||
| 20 | A | 956 | 910 | 23.99 | |||
| 21 | A | 949 | 903 | 25.56 | |||
| 22 | A | 833 | 793 | 19.25 | |||
| 23 | A | 723 | 688 | 5.85 | |||
| 24 | A | 693 | 659 | 30.36 | |||
| 25 | A | 596 | 567 | 43.56 | |||
| 26 | A | 576 | 548 | 3.39 | |||
| 27 | A | 518 | 493 | 6.99 | |||
| 28 | A | 442 | 420 | 229.17 | |||
| 29 | A | 377 | 358 | 21.83 | |||
| 30 | A | 319 | 304 | 4.92 | |||
| 31 | A | 268 | 255 | 13.88 | |||
| 32 | A | 146 | 139 | 0.25 | |||
| 33 | A | 80 | 76 | 4.38 |
| A | B | C |
|---|---|---|
| 0.16874 | 0.11161 | 0.07140 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.666 | 0.770 | 0.274 |
| H2 | -2.651 | 0.532 | 0.247 |
| H3 | -1.384 | 1.636 | 0.710 |
| C4 | 1.662 | -0.933 | 0.262 |
| H5 | 1.553 | -1.303 | 1.288 |
| H6 | 1.418 | -1.756 | -0.417 |
| H7 | 2.697 | -0.616 | 0.105 |
| C8 | 1.089 | 1.472 | -0.275 |
| H9 | 0.378 | 2.252 | -0.534 |
| H10 | 2.138 | 1.753 | -0.282 |
| C11 | -0.753 | -0.215 | -0.040 |
| O12 | -1.085 | -1.388 | -0.340 |
| C13 | 0.701 | 0.213 | 0.000 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0131 | 1.0101 | 3.7385 | 3.9605 | 4.0457 | 4.5814 | 2.8958 | 2.6513 | 3.9690 | 1.3798 | 2.3178 | 2.4469 | H2 | 1.0131 | 1.7435 | 4.5543 | 4.7029 | 4.7142 | 5.4714 | 3.8911 | 3.5696 | 4.9706 | 2.0596 | 2.5457 | 3.3753 | H3 | 1.0101 | 1.7435 | 4.0099 | 4.1949 | 4.5416 | 4.7005 | 2.6669 | 2.2432 | 3.6613 | 2.0950 | 3.2156 | 2.6220 | C4 | 3.7385 | 4.5543 | 4.0099 | 1.0962 | 1.0940 | 1.0942 | 2.5297 | 3.5249 | 2.7821 | 2.5368 | 2.8485 | 1.5187 | H5 | 3.9605 | 4.7029 | 4.1949 | 1.0962 | 1.7692 | 1.7834 | 3.2182 | 4.1636 | 3.4854 | 2.8740 | 3.1011 | 2.1641 | H6 | 4.0457 | 4.7142 | 4.5416 | 1.0940 | 1.7692 | 1.7913 | 3.2473 | 4.1417 | 3.5848 | 2.6881 | 2.5307 | 2.1366 | H7 | 4.5814 | 5.4714 | 4.7005 | 1.0942 | 1.7834 | 1.7913 | 2.6627 | 3.7432 | 2.4649 | 3.4760 | 3.8858 | 2.1645 | C8 | 2.8958 | 3.8911 | 2.6669 | 2.5297 | 3.2182 | 3.2473 | 2.6627 | 1.0867 | 1.0866 | 2.5084 | 3.5928 | 1.3455 | H9 | 2.6513 | 3.5696 | 2.2432 | 3.5249 | 4.1636 | 4.1417 | 3.7432 | 1.0867 | 1.8469 | 2.7583 | 3.9274 | 2.1319 | H10 | 3.9690 | 4.9706 | 3.6613 | 2.7821 | 3.4854 | 3.5848 | 2.4649 | 1.0866 | 1.8469 | 3.5059 | 4.5012 | 2.1257 | C11 | 1.3798 | 2.0596 | 2.0950 | 2.5368 | 2.8740 | 2.6881 | 3.4760 | 2.5084 | 2.7583 | 3.5059 | 1.2556 | 1.5155 | O12 | 2.3178 | 2.5457 | 3.2156 | 2.8485 | 3.1011 | 2.5307 | 3.8858 | 3.5928 | 3.9274 | 4.5012 | 1.2556 | 2.4224 | C13 | 2.4469 | 3.3753 | 2.6220 | 1.5187 | 2.1641 | 2.1366 | 2.1645 | 1.3455 | 2.1319 | 2.1257 | 1.5155 | 2.4224 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | H11 | H12 | 123.098 | C1 | H11 | H13 | 115.291 | |
| C2 | C1 | C3 | 119.022 | C2 | C1 | H11 | 117.985 | |
| C3 | C1 | H11 | 121.700 | C4 | H13 | H8 | 123.960 | |
| C4 | H13 | H11 | 113.453 | O5 | C4 | N6 | 107.755 | |
| O5 | C4 | H7 | 109.011 | O5 | C4 | H13 | 110.669 | |
| N6 | C4 | H7 | 109.893 | N6 | C4 | H13 | 108.633 | |
| H7 | C4 | H13 | 110.825 | H8 | H13 | H11 | 122.396 | |
| H9 | H8 | H10 | 116.380 | H9 | H8 | H13 | 122.092 | |
| H10 | H8 | H13 | 121.496 | H12 | H11 | H13 | 121.611 |