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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 | -105.110019 |
| Energy at 298.15K | -105.121084 |
| HF Energy | -104.497370 |
| Nuclear repulsion energy | 104.468311 |
| 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 | 2709 | 2570 | ||||
| 2 | A1 | 2683 | 2545 | ||||
| 3 | A1 | 2591 | 2458 | ||||
| 4 | A1 | 2254 | 2138 | ||||
| 5 | A1 | 1582 | 1501 | ||||
| 6 | A1 | 1185 | 1124 | ||||
| 7 | A1 | 1008 | 957 | ||||
| 8 | A1 | 859 | 814 | ||||
| 9 | A1 | 805 | 763 | ||||
| 10 | A1 | 684 | 649 | ||||
| 11 | A1 | 575 | 546 | ||||
| 12 | A1 | 227 | 215 | ||||
| 13 | A2 | 2288 | 2170 | ||||
| 14 | A2 | 1488 | 1412 | ||||
| 15 | A2 | 1086 | 1030 | ||||
| 16 | A2 | 1036 | 983 | ||||
| 17 | A2 | 918 | 871 | ||||
| 18 | A2 | 687 | 652 | ||||
| 19 | A2 | 411 | 390 | ||||
| 20 | B1 | 2701 | 2562 | ||||
| 21 | B1 | 2254 | 2138 | ||||
| 22 | B1 | 1538 | 1458 | ||||
| 23 | B1 | 1103 | 1046 | ||||
| 24 | B1 | 1014 | 962 | ||||
| 25 | B1 | 921 | 873 | ||||
| 26 | B1 | 762 | 723 | ||||
| 27 | B1 | 582 | 552 | ||||
| 28 | B2 | 2683 | 2545 | ||||
| 29 | B2 | 2588 | 2455 | ||||
| 30 | B2 | 2275 | 2158 | ||||
| 31 | B2 | 1344 | 1275 | ||||
| 32 | B2 | 1168 | 1108 | ||||
| 33 | B2 | 943 | 894 | ||||
| 34 | B2 | 884 | 838 | ||||
| 35 | B2 | 486 | 461 | ||||
| 36 | B2 | 355 | 337 |
| A | B | C |
|---|---|---|
| 0.36785 | 0.20889 | 0.18845 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | -0.865 | 0.000 | -0.470 |
| B2 | 0.865 | 0.000 | -0.470 |
| B3 | 0.000 | 1.397 | 0.396 |
| B4 | 0.000 | -1.397 | 0.396 |
| H5 | -1.363 | 0.000 | -1.543 |
| H6 | 1.363 | 0.000 | -1.543 |
| H7 | -1.325 | 0.916 | 0.256 |
| H8 | -1.325 | -0.916 | 0.256 |
| H9 | 1.325 | -0.916 | 0.256 |
| H10 | 1.325 | 0.916 | 0.256 |
| H11 | 0.000 | 1.399 | 1.591 |
| H12 | 0.000 | 2.429 | -0.194 |
| H13 | 0.000 | -1.399 | 1.591 |
| H14 | 0.000 | -2.429 | -0.194 |
| B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B1 | 1.7300 | 1.8570 | 1.8570 | 1.1827 | 2.4725 | 1.2555 | 1.2555 | 2.4819 | 2.4819 | 2.6361 | 2.5932 | 2.6361 | 2.5932 | B2 | 1.7300 | 1.8570 | 1.8570 | 2.4725 | 1.1827 | 2.4819 | 2.4819 | 1.2555 | 1.2555 | 2.6361 | 2.5932 | 2.6361 | 2.5932 | B3 | 1.8570 | 1.8570 | 2.7932 | 2.7507 | 2.7507 | 1.4162 | 2.6689 | 2.6689 | 1.4162 | 1.1943 | 1.1891 | 3.0396 | 3.8708 | B4 | 1.8570 | 1.8570 | 2.7932 | 2.7507 | 2.7507 | 2.6689 | 1.4162 | 1.4162 | 2.6689 | 3.0396 | 3.8708 | 1.1943 | 1.1891 | H5 | 1.1827 | 2.4725 | 2.7507 | 2.7507 | 2.7251 | 2.0183 | 2.0183 | 3.3606 | 3.3606 | 3.6918 | 3.0946 | 3.6918 | 3.0946 | H6 | 2.4725 | 1.1827 | 2.7507 | 2.7507 | 2.7251 | 3.3606 | 3.3606 | 2.0183 | 2.0183 | 3.6918 | 3.0946 | 3.6918 | 3.0946 | H7 | 1.2555 | 2.4819 | 1.4162 | 2.6689 | 2.0183 | 3.3606 | 1.8321 | 3.2212 | 2.6495 | 1.9418 | 2.0605 | 2.9824 | 3.6258 | H8 | 1.2555 | 2.4819 | 2.6689 | 1.4162 | 2.0183 | 3.3606 | 1.8321 | 2.6495 | 3.2212 | 2.9824 | 3.6258 | 1.9418 | 2.0605 | H9 | 2.4819 | 1.2555 | 2.6689 | 1.4162 | 3.3606 | 2.0183 | 3.2212 | 2.6495 | 1.8321 | 2.9824 | 3.6258 | 1.9418 | 2.0605 | H10 | 2.4819 | 1.2555 | 1.4162 | 2.6689 | 3.3606 | 2.0183 | 2.6495 | 3.2212 | 1.8321 | 1.9418 | 2.0605 | 2.9824 | 3.6258 | H11 | 2.6361 | 2.6361 | 1.1943 | 3.0396 | 3.6918 | 3.6918 | 1.9418 | 2.9824 | 2.9824 | 1.9418 | 2.0604 | 2.7971 | 4.2230 | H12 | 2.5932 | 2.5932 | 1.1891 | 3.8708 | 3.0946 | 3.0946 | 2.0605 | 3.6258 | 3.6258 | 2.0605 | 2.0604 | 4.2230 | 4.8581 | H13 | 2.6361 | 2.6361 | 3.0396 | 1.1943 | 3.6918 | 3.6918 | 2.9824 | 1.9418 | 1.9418 | 2.9824 | 2.7971 | 4.2230 | 2.0604 | H14 | 2.5932 | 2.5932 | 3.8708 | 1.1891 | 3.0946 | 3.0946 | 3.6258 | 2.0605 | 2.0605 | 3.6258 | 4.2230 | 4.8581 | 2.0604 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | B2 | B3 | 62.239 | B1 | B2 | B4 | 62.239 | |
| B1 | B2 | H6 | 114.878 | B1 | B2 | H9 | 111.481 | |
| B1 | B2 | H10 | 111.481 | B1 | B3 | B2 | 55.523 | |
| B1 | B3 | H7 | 42.500 | B1 | B3 | H10 | 97.708 | |
| B1 | B3 | H11 | 117.876 | B1 | B3 | H12 | 114.937 | |
| B1 | B4 | B2 | 55.523 | B1 | B4 | H8 | 42.500 | |
| B1 | B4 | H9 | 97.708 | B1 | B4 | H13 | 117.876 | |
| B1 | B4 | H14 | 114.937 | B1 | H7 | B3 | 87.851 | |
| B1 | H8 | B4 | 87.851 | B2 | B1 | B3 | 62.239 | |
| B2 | B1 | B4 | 62.239 | B2 | B1 | H5 | 114.878 | |
| B2 | B1 | H7 | 111.481 | B2 | B1 | H8 | 111.481 | |
| B2 | B3 | H7 | 97.708 | B2 | B3 | H10 | 42.500 | |
| B2 | B3 | H11 | 117.876 | B2 | B3 | H12 | 114.937 | |
| B2 | B4 | H8 | 97.708 | B2 | B4 | H9 | 42.500 | |
| B2 | B4 | H13 | 117.876 | B2 | B4 | H14 | 114.937 | |
| B2 | H9 | B4 | 87.851 | B2 | H10 | B3 | 87.851 | |
| B3 | B1 | B4 | 97.537 | B3 | B1 | H5 | 128.243 | |
| B3 | B1 | H7 | 49.650 | B3 | B1 | H8 | 116.743 | |
| B3 | B2 | B4 | 97.537 | B3 | B2 | H6 | 128.243 | |
| B3 | B2 | H9 | 116.743 | B3 | B2 | H10 | 49.650 | |
| B4 | B1 | H5 | 128.243 | B4 | B1 | H7 | 116.743 | |
| B4 | B1 | H8 | 49.650 | B4 | B2 | H6 | 128.243 | |
| B4 | B2 | H9 | 49.650 | B4 | B2 | H10 | 116.743 | |
| H5 | B1 | H7 | 111.708 | H5 | B1 | H8 | 111.708 | |
| H6 | B2 | H9 | 111.708 | H6 | B2 | H10 | 111.708 | |
| H7 | B1 | H8 | 93.711 | H7 | B3 | H10 | 138.585 | |
| H7 | B3 | H11 | 95.742 | H7 | B3 | H12 | 104.196 | |
| H8 | B4 | H9 | 138.585 | H8 | B4 | H13 | 95.742 | |
| H8 | B4 | H14 | 104.196 | H9 | B2 | H10 | 93.711 | |
| H9 | B4 | H13 | 95.742 | H9 | B4 | H14 | 104.196 | |
| H10 | B3 | H11 | 95.742 | H10 | B3 | H12 | 104.196 | |
| H11 | B3 | H12 | 119.650 | H13 | B4 | H14 | 119.650 |