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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -105.179683 |
| Energy at 298.15K | -105.190877 |
| HF Energy | -104.496588 |
| Nuclear repulsion energy | 105.188694 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 2734 | 2632 | ||||
| 2 | A1 | 2714 | 2613 | ||||
| 3 | A1 | 2622 | 2525 | ||||
| 4 | A1 | 2275 | 2191 | ||||
| 5 | A1 | 1605 | 1545 | ||||
| 6 | A1 | 1207 | 1162 | ||||
| 7 | A1 | 1032 | 993 | ||||
| 8 | A1 | 868 | 836 | ||||
| 9 | A1 | 819 | 789 | ||||
| 10 | A1 | 695 | 669 | ||||
| 11 | A1 | 592 | 570 | ||||
| 12 | A1 | 231 | 222 | ||||
| 13 | A2 | 2306 | 2221 | ||||
| 14 | A2 | 1492 | 1437 | ||||
| 15 | A2 | 1109 | 1067 | ||||
| 16 | A2 | 1050 | 1011 | ||||
| 17 | A2 | 945 | 910 | ||||
| 18 | A2 | 704 | 678 | ||||
| 19 | A2 | 421 | 406 | ||||
| 20 | B1 | 2727 | 2626 | ||||
| 21 | B1 | 2279 | 2194 | ||||
| 22 | B1 | 1544 | 1487 | ||||
| 23 | B1 | 1124 | 1082 | ||||
| 24 | B1 | 1032 | 994 | ||||
| 25 | B1 | 946 | 911 | ||||
| 26 | B1 | 772 | 743 | ||||
| 27 | B1 | 592 | 570 | ||||
| 28 | B2 | 2715 | 2615 | ||||
| 29 | B2 | 2619 | 2522 | ||||
| 30 | B2 | 2290 | 2206 | ||||
| 31 | B2 | 1367 | 1316 | ||||
| 32 | B2 | 1189 | 1145 | ||||
| 33 | B2 | 955 | 919 | ||||
| 34 | B2 | 898 | 865 | ||||
| 35 | B2 | 516 | 497 | ||||
| 36 | B2 | 367 | 353 |
| A | B | C |
|---|---|---|
| 0.37351 | 0.21196 | 0.19097 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | -0.859 | 0.000 | -0.465 |
| B2 | 0.859 | 0.000 | -0.465 |
| B3 | 0.000 | 1.387 | 0.390 |
| B4 | 0.000 | -1.387 | 0.390 |
| H5 | -1.357 | 0.000 | -1.531 |
| H6 | 1.357 | 0.000 | -1.531 |
| H7 | -1.316 | 0.907 | 0.261 |
| H8 | -1.316 | -0.907 | 0.261 |
| H9 | 1.316 | -0.907 | 0.261 |
| H10 | 1.316 | 0.907 | 0.261 |
| H11 | 0.000 | 1.397 | 1.578 |
| H12 | 0.000 | 2.413 | -0.197 |
| H13 | 0.000 | -1.397 | 1.578 |
| H14 | 0.000 | -2.413 | -0.197 |
| B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B1 | 1.7180 | 1.8419 | 1.8419 | 1.1769 | 2.4590 | 1.2482 | 1.2482 | 2.4656 | 2.4656 | 2.6197 | 2.5753 | 2.6197 | 2.5753 | B2 | 1.7180 | 1.8419 | 1.8419 | 2.4590 | 1.1769 | 2.4656 | 2.4656 | 1.2482 | 1.2482 | 2.6197 | 2.5753 | 2.6197 | 2.5753 | B3 | 1.8419 | 1.8419 | 2.7738 | 2.7307 | 2.7307 | 1.4066 | 2.6476 | 2.6476 | 1.4066 | 1.1878 | 1.1823 | 3.0266 | 3.8450 | B4 | 1.8419 | 1.8419 | 2.7738 | 2.7307 | 2.7307 | 2.6476 | 1.4066 | 1.4066 | 2.6476 | 3.0266 | 3.8450 | 1.1878 | 1.1823 | H5 | 1.1769 | 2.4590 | 2.7307 | 2.7307 | 2.7132 | 2.0091 | 2.0091 | 3.3432 | 3.3432 | 3.6688 | 3.0730 | 3.6688 | 3.0730 | H6 | 2.4590 | 1.1769 | 2.7307 | 2.7307 | 2.7132 | 3.3432 | 3.3432 | 2.0091 | 2.0091 | 3.6688 | 3.0730 | 3.6688 | 3.0730 | H7 | 1.2482 | 2.4656 | 1.4066 | 2.6476 | 2.0091 | 3.3432 | 1.8139 | 3.1962 | 2.6316 | 1.9252 | 2.0516 | 2.9622 | 3.6004 | H8 | 1.2482 | 2.4656 | 2.6476 | 1.4066 | 2.0091 | 3.3432 | 1.8139 | 2.6316 | 3.1962 | 2.9622 | 3.6004 | 1.9252 | 2.0516 | H9 | 2.4656 | 1.2482 | 2.6476 | 1.4066 | 3.3432 | 2.0091 | 3.1962 | 2.6316 | 1.8139 | 2.9622 | 3.6004 | 1.9252 | 2.0516 | H10 | 2.4656 | 1.2482 | 1.4066 | 2.6476 | 3.3432 | 2.0091 | 2.6316 | 3.1962 | 1.8139 | 1.9252 | 2.0516 | 2.9622 | 3.6004 | H11 | 2.6197 | 2.6197 | 1.1878 | 3.0266 | 3.6688 | 3.6688 | 1.9252 | 2.9622 | 2.9622 | 1.9252 | 2.0452 | 2.7939 | 4.2031 | H12 | 2.5753 | 2.5753 | 1.1823 | 3.8450 | 3.0730 | 3.0730 | 2.0516 | 3.6004 | 3.6004 | 2.0516 | 2.0452 | 4.2031 | 4.8260 | H13 | 2.6197 | 2.6197 | 3.0266 | 1.1878 | 3.6688 | 3.6688 | 2.9622 | 1.9252 | 1.9252 | 2.9622 | 2.7939 | 4.2031 | 2.0452 | H14 | 2.5753 | 2.5753 | 3.8450 | 1.1823 | 3.0730 | 3.0730 | 3.6004 | 2.0516 | 2.0516 | 3.6004 | 4.2031 | 4.8260 | 2.0452 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | B2 | B3 | 62.201 | B1 | B2 | B4 | 62.201 | |
| B1 | B2 | H6 | 115.012 | B1 | B2 | H9 | 111.468 | |
| B1 | B2 | H10 | 111.468 | B1 | B3 | B2 | 55.598 | |
| B1 | B3 | H7 | 42.616 | B1 | B3 | H10 | 97.854 | |
| B1 | B3 | H11 | 118.077 | B1 | B3 | H12 | 115.015 | |
| B1 | B4 | B2 | 55.598 | B1 | B4 | H8 | 42.616 | |
| B1 | B4 | H9 | 97.854 | B1 | B4 | H13 | 118.077 | |
| B1 | B4 | H14 | 115.015 | B1 | H7 | B3 | 87.654 | |
| B1 | H8 | B4 | 87.654 | B2 | B1 | B3 | 62.201 | |
| B2 | B1 | B4 | 62.201 | B2 | B1 | H5 | 115.012 | |
| B2 | B1 | H7 | 111.468 | B2 | B1 | H8 | 111.468 | |
| B2 | B3 | H7 | 97.854 | B2 | B3 | H10 | 42.616 | |
| B2 | B3 | H11 | 118.077 | B2 | B3 | H12 | 115.015 | |
| B2 | B4 | H8 | 97.854 | B2 | B4 | H9 | 42.616 | |
| B2 | B4 | H13 | 118.077 | B2 | B4 | H14 | 115.015 | |
| B2 | H9 | B4 | 87.654 | B2 | H10 | B3 | 87.654 | |
| B3 | B1 | B4 | 97.694 | B3 | B1 | H5 | 128.165 | |
| B3 | B1 | H7 | 49.730 | B3 | B1 | H8 | 116.607 | |
| B3 | B2 | B4 | 97.694 | B3 | B2 | H6 | 128.165 | |
| B3 | B2 | H9 | 116.607 | B3 | B2 | H10 | 49.730 | |
| B4 | B1 | H5 | 128.165 | B4 | B1 | H7 | 116.607 | |
| B4 | B1 | H8 | 49.730 | B4 | B2 | H6 | 128.165 | |
| B4 | B2 | H9 | 49.730 | B4 | B2 | H10 | 116.607 | |
| H5 | B1 | H7 | 111.849 | H5 | B1 | H8 | 111.849 | |
| H6 | B2 | H9 | 111.849 | H6 | B2 | H10 | 111.849 | |
| H7 | B1 | H8 | 93.211 | H7 | B3 | H10 | 138.611 | |
| H7 | B3 | H11 | 95.447 | H7 | B3 | H12 | 104.501 | |
| H8 | B4 | H9 | 138.611 | H8 | B4 | H13 | 95.447 | |
| H8 | B4 | H14 | 104.501 | H9 | B2 | H10 | 93.211 | |
| H9 | B4 | H13 | 95.447 | H9 | B4 | H14 | 104.501 | |
| H10 | B3 | H11 | 95.447 | H10 | B3 | H12 | 104.501 | |
| H11 | B3 | H12 | 119.298 | H13 | B4 | H14 | 119.298 |