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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 | -105.108353 |
| Energy at 298.15K | -105.119446 |
| HF Energy | -104.497213 |
| Nuclear repulsion energy | 104.543524 |
| 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 | 2717 | 2634 | ||||
| 2 | A1 | 2689 | 2606 | ||||
| 3 | A1 | 2595 | 2515 | ||||
| 4 | A1 | 2254 | 2185 | ||||
| 5 | A1 | 1580 | 1532 | ||||
| 6 | A1 | 1187 | 1150 | ||||
| 7 | A1 | 1006 | 975 | ||||
| 8 | A1 | 857 | 831 | ||||
| 9 | A1 | 806 | 781 | ||||
| 10 | A1 | 685 | 664 | ||||
| 11 | A1 | 581 | 563 | ||||
| 12 | A1 | 228 | 221 | ||||
| 13 | A2 | 2292 | 2221 | ||||
| 14 | A2 | 1490 | 1444 | ||||
| 15 | A2 | 1086 | 1053 | ||||
| 16 | A2 | 1038 | 1006 | ||||
| 17 | A2 | 921 | 893 | ||||
| 18 | A2 | 691 | 670 | ||||
| 19 | A2 | 415 | 402 | ||||
| 20 | B1 | 2710 | 2626 | ||||
| 21 | B1 | 2256 | 2187 | ||||
| 22 | B1 | 1534 | 1486 | ||||
| 23 | B1 | 1101 | 1068 | ||||
| 24 | B1 | 1014 | 983 | ||||
| 25 | B1 | 923 | 895 | ||||
| 26 | B1 | 760 | 737 | ||||
| 27 | B1 | 585 | 567 | ||||
| 28 | B2 | 2690 | 2607 | ||||
| 29 | B2 | 2593 | 2513 | ||||
| 30 | B2 | 2276 | 2206 | ||||
| 31 | B2 | 1344 | 1303 | ||||
| 32 | B2 | 1169 | 1133 | ||||
| 33 | B2 | 943 | 914 | ||||
| 34 | B2 | 886 | 859 | ||||
| 35 | B2 | 500 | 485 | ||||
| 36 | B2 | 359 | 348 |
| A | B | C |
|---|---|---|
| 0.36833 | 0.20944 | 0.18876 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | -0.865 | 0.000 | -0.469 |
| B2 | 0.865 | 0.000 | -0.469 |
| B3 | 0.000 | 1.395 | 0.395 |
| B4 | 0.000 | -1.395 | 0.395 |
| H5 | -1.361 | 0.000 | -1.542 |
| H6 | 1.361 | 0.000 | -1.542 |
| H7 | -1.325 | 0.915 | 0.258 |
| H8 | -1.325 | -0.915 | 0.258 |
| H9 | 1.325 | -0.915 | 0.258 |
| H10 | 1.325 | 0.915 | 0.258 |
| H11 | 0.000 | 1.398 | 1.589 |
| H12 | 0.000 | 2.427 | -0.195 |
| H13 | 0.000 | -1.398 | 1.589 |
| H14 | 0.000 | -2.427 | -0.195 |
| B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B1 | 1.7301 | 1.8544 | 1.8544 | 1.1822 | 2.4714 | 1.2554 | 1.2554 | 2.4823 | 2.4823 | 2.6337 | 2.5912 | 2.6337 | 2.5912 | B2 | 1.7301 | 1.8544 | 1.8544 | 2.4714 | 1.1822 | 2.4823 | 2.4823 | 1.2554 | 1.2554 | 2.6337 | 2.5912 | 2.6337 | 2.5912 | B3 | 1.8544 | 1.8544 | 2.7893 | 2.7473 | 2.7473 | 1.4163 | 2.6660 | 2.6660 | 1.4163 | 1.1942 | 1.1888 | 3.0373 | 3.8669 | B4 | 1.8544 | 1.8544 | 2.7893 | 2.7473 | 2.7473 | 2.6660 | 1.4163 | 1.4163 | 2.6660 | 3.0373 | 3.8669 | 1.1942 | 1.1888 | H5 | 1.1822 | 2.4714 | 2.7473 | 2.7473 | 2.7225 | 2.0188 | 2.0188 | 3.3603 | 3.3603 | 3.6889 | 3.0916 | 3.6889 | 3.0916 | H6 | 2.4714 | 1.1822 | 2.7473 | 2.7473 | 2.7225 | 3.3603 | 3.3603 | 2.0188 | 2.0188 | 3.6889 | 3.0916 | 3.6889 | 3.0916 | H7 | 1.2554 | 2.4823 | 1.4163 | 2.6660 | 2.0188 | 3.3603 | 1.8291 | 3.2205 | 2.6507 | 1.9396 | 2.0613 | 2.9793 | 3.6232 | H8 | 1.2554 | 2.4823 | 2.6660 | 1.4163 | 2.0188 | 3.3603 | 1.8291 | 2.6507 | 3.2205 | 2.9793 | 3.6232 | 1.9396 | 2.0613 | H9 | 2.4823 | 1.2554 | 2.6660 | 1.4163 | 3.3603 | 2.0188 | 3.2205 | 2.6507 | 1.8291 | 2.9793 | 3.6232 | 1.9396 | 2.0613 | H10 | 2.4823 | 1.2554 | 1.4163 | 2.6660 | 3.3603 | 2.0188 | 2.6507 | 3.2205 | 1.8291 | 1.9396 | 2.0613 | 2.9793 | 3.6232 | H11 | 2.6337 | 2.6337 | 1.1942 | 3.0373 | 3.6889 | 3.6889 | 1.9396 | 2.9793 | 2.9793 | 1.9396 | 2.0591 | 2.7960 | 4.2205 | H12 | 2.5912 | 2.5912 | 1.1888 | 3.8669 | 3.0916 | 3.0916 | 2.0613 | 3.6232 | 3.6232 | 2.0613 | 2.0591 | 4.2205 | 4.8542 | H13 | 2.6337 | 2.6337 | 3.0373 | 1.1942 | 3.6889 | 3.6889 | 2.9793 | 1.9396 | 1.9396 | 2.9793 | 2.7960 | 4.2205 | 2.0591 | H14 | 2.5912 | 2.5912 | 3.8669 | 1.1888 | 3.0916 | 3.0916 | 3.6232 | 2.0613 | 2.0613 | 3.6232 | 4.2205 | 4.8542 | 2.0591 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | B2 | B3 | 62.194 | B1 | B2 | B4 | 62.194 | |
| B1 | B2 | H6 | 114.818 | B1 | B2 | H9 | 111.510 | |
| B1 | B2 | H10 | 111.510 | B1 | B3 | B2 | 55.613 | |
| B1 | B3 | H7 | 42.564 | B1 | B3 | H10 | 97.849 | |
| B1 | B3 | H11 | 117.884 | B1 | B3 | H12 | 114.985 | |
| B1 | B4 | B2 | 55.613 | B1 | B4 | H8 | 42.564 | |
| B1 | B4 | H9 | 97.849 | B1 | B4 | H13 | 117.884 | |
| B1 | B4 | H14 | 114.985 | B1 | H7 | B3 | 87.695 | |
| B1 | H8 | B4 | 87.695 | B2 | B1 | B3 | 62.194 | |
| B2 | B1 | B4 | 62.194 | B2 | B1 | H5 | 114.818 | |
| B2 | B1 | H7 | 111.510 | B2 | B1 | H8 | 111.510 | |
| B2 | B3 | H7 | 97.849 | B2 | B3 | H10 | 42.564 | |
| B2 | B3 | H11 | 117.884 | B2 | B3 | H12 | 114.985 | |
| B2 | B4 | H8 | 97.849 | B2 | B4 | H9 | 42.564 | |
| B2 | B4 | H13 | 117.884 | B2 | B4 | H14 | 114.985 | |
| B2 | H9 | B4 | 87.695 | B2 | H10 | B3 | 87.695 | |
| B3 | B1 | B4 | 97.543 | B3 | B1 | H5 | 128.198 | |
| B3 | B1 | H7 | 49.740 | B3 | B1 | H8 | 116.714 | |
| B3 | B2 | B4 | 97.543 | B3 | B2 | H6 | 128.198 | |
| B3 | B2 | H9 | 116.714 | B3 | B2 | H10 | 49.740 | |
| B4 | B1 | H5 | 128.198 | B4 | B1 | H7 | 116.714 | |
| B4 | B1 | H8 | 49.740 | B4 | B2 | H6 | 128.198 | |
| B4 | B2 | H9 | 49.740 | B4 | B2 | H10 | 116.714 | |
| H5 | B1 | H7 | 111.796 | H5 | B1 | H8 | 111.796 | |
| H6 | B2 | H9 | 111.796 | H6 | B2 | H10 | 111.796 | |
| H7 | B1 | H8 | 93.522 | H7 | B3 | H10 | 138.716 | |
| H7 | B3 | H11 | 95.603 | H7 | B3 | H12 | 104.270 | |
| H8 | B4 | H9 | 138.716 | H8 | B4 | H13 | 95.603 | |
| H8 | B4 | H14 | 104.270 | H9 | B2 | H10 | 93.522 | |
| H9 | B4 | H13 | 95.603 | H9 | B4 | H14 | 104.270 | |
| H10 | B3 | H11 | 95.603 | H10 | B3 | H12 | 104.270 | |
| H11 | B3 | H12 | 119.556 | H13 | B4 | H14 | 119.556 |