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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 | -104.999096 |
| Energy at 298.15K | -105.010095 |
| HF Energy | -104.464305 |
| Nuclear repulsion energy | 103.142804 |
| 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 | 2710 | 2610 | ||||
| 2 | A1 | 2688 | 2589 | ||||
| 3 | A1 | 2595 | 2500 | ||||
| 4 | A1 | 2263 | 2180 | ||||
| 5 | A1 | 1578 | 1520 | ||||
| 6 | A1 | 1178 | 1135 | ||||
| 7 | A1 | 1010 | 972 | ||||
| 8 | A1 | 857 | 826 | ||||
| 9 | A1 | 801 | 771 | ||||
| 10 | A1 | 675 | 650 | ||||
| 11 | A1 | 565 | 545 | ||||
| 12 | A1 | 224 | 216 | ||||
| 13 | A2 | 2295 | 2210 | ||||
| 14 | A2 | 1482 | 1427 | ||||
| 15 | A2 | 1077 | 1037 | ||||
| 16 | A2 | 1026 | 988 | ||||
| 17 | A2 | 903 | 870 | ||||
| 18 | A2 | 682 | 657 | ||||
| 19 | A2 | 413 | 398 | ||||
| 20 | B1 | 2700 | 2600 | ||||
| 21 | B1 | 2258 | 2175 | ||||
| 22 | B1 | 1539 | 1482 | ||||
| 23 | B1 | 1094 | 1054 | ||||
| 24 | B1 | 1004 | 967 | ||||
| 25 | B1 | 908 | 875 | ||||
| 26 | B1 | 760 | 732 | ||||
| 27 | B1 | 574 | 553 | ||||
| 28 | B2 | 2688 | 2589 | ||||
| 29 | B2 | 2592 | 2497 | ||||
| 30 | B2 | 2285 | 2201 | ||||
| 31 | B2 | 1337 | 1288 | ||||
| 32 | B2 | 1160 | 1117 | ||||
| 33 | B2 | 943 | 908 | ||||
| 34 | B2 | 876 | 844 | ||||
| 35 | B2 | 474 | 457 | ||||
| 36 | B2 | 353 | 340 |
| A | B | C |
|---|---|---|
| 0.36014 | 0.20288 | 0.18327 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | -0.874 | 0.000 | -0.473 |
| B2 | 0.874 | 0.000 | -0.473 |
| B3 | 0.000 | 1.420 | 0.401 |
| B4 | 0.000 | -1.420 | 0.401 |
| H5 | -1.380 | 0.000 | -1.560 |
| H6 | 1.380 | 0.000 | -1.560 |
| H7 | -1.337 | 0.925 | 0.262 |
| H8 | -1.337 | -0.925 | 0.262 |
| H9 | 1.337 | -0.925 | 0.262 |
| H10 | 1.337 | 0.925 | 0.262 |
| H11 | 0.000 | 1.432 | 1.611 |
| H12 | 0.000 | 2.458 | -0.212 |
| H13 | 0.000 | -1.432 | 1.611 |
| H14 | 0.000 | -2.458 | -0.212 |
| B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B1 | 1.7471 | 1.8821 | 1.8821 | 1.1991 | 2.5017 | 1.2700 | 1.2700 | 2.5072 | 2.5072 | 2.6751 | 2.6215 | 2.6751 | 2.6215 | B2 | 1.7471 | 1.8821 | 1.8821 | 2.5017 | 1.1991 | 2.5072 | 2.5072 | 1.2700 | 1.2700 | 2.6751 | 2.6215 | 2.6751 | 2.6215 | B3 | 1.8821 | 1.8821 | 2.8392 | 2.7865 | 2.7865 | 1.4326 | 2.7030 | 2.7030 | 1.4326 | 1.2099 | 1.2058 | 3.0976 | 3.9256 | B4 | 1.8821 | 1.8821 | 2.8392 | 2.7865 | 2.7865 | 2.7030 | 1.4326 | 1.4326 | 2.7030 | 3.0976 | 3.9256 | 1.2099 | 1.2058 | H5 | 1.1991 | 2.5017 | 2.7865 | 2.7865 | 2.7593 | 2.0447 | 2.0447 | 3.4002 | 3.4002 | 3.7428 | 3.1243 | 3.7428 | 3.1243 | H6 | 2.5017 | 1.1991 | 2.7865 | 2.7865 | 2.7593 | 3.4002 | 3.4002 | 2.0447 | 2.0447 | 3.7428 | 3.1243 | 3.7428 | 3.1243 | H7 | 1.2700 | 2.5072 | 1.4326 | 2.7030 | 2.0447 | 3.4002 | 1.8506 | 3.2527 | 2.6749 | 1.9654 | 2.0888 | 3.0270 | 3.6688 | H8 | 1.2700 | 2.5072 | 2.7030 | 1.4326 | 2.0447 | 3.4002 | 1.8506 | 2.6749 | 3.2527 | 3.0270 | 3.6688 | 1.9654 | 2.0888 | H9 | 2.5072 | 1.2700 | 2.7030 | 1.4326 | 3.4002 | 2.0447 | 3.2527 | 2.6749 | 1.8506 | 3.0270 | 3.6688 | 1.9654 | 2.0888 | H10 | 2.5072 | 1.2700 | 1.4326 | 2.7030 | 3.4002 | 2.0447 | 2.6749 | 3.2527 | 1.8506 | 1.9654 | 2.0888 | 3.0270 | 3.6688 | H11 | 2.6751 | 2.6751 | 1.2099 | 3.0976 | 3.7428 | 3.7428 | 1.9654 | 3.0270 | 3.0270 | 1.9654 | 2.0919 | 2.8638 | 4.2958 | H12 | 2.6215 | 2.6215 | 1.2058 | 3.9256 | 3.1243 | 3.1243 | 2.0888 | 3.6688 | 3.6688 | 2.0888 | 2.0919 | 4.2958 | 4.9157 | H13 | 2.6751 | 2.6751 | 3.0976 | 1.2099 | 3.7428 | 3.7428 | 3.0270 | 1.9654 | 1.9654 | 3.0270 | 2.8638 | 4.2958 | 2.0919 | H14 | 2.6215 | 2.6215 | 3.9256 | 1.2058 | 3.1243 | 3.1243 | 3.6688 | 2.0888 | 2.0888 | 3.6688 | 4.2958 | 4.9157 | 2.0919 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | B2 | B3 | 62.346 | B1 | B2 | B4 | 62.346 | |
| B1 | B2 | H6 | 114.966 | B1 | B2 | H9 | 111.427 | |
| B1 | B2 | H10 | 111.427 | B1 | B3 | B2 | 55.307 | |
| B1 | B3 | H7 | 42.406 | B1 | B3 | H10 | 97.368 | |
| B1 | B3 | H11 | 118.168 | B1 | B3 | H12 | 114.411 | |
| B1 | B4 | B2 | 55.307 | B1 | B4 | H8 | 42.406 | |
| B1 | B4 | H9 | 97.368 | B1 | B4 | H13 | 118.168 | |
| B1 | B4 | H14 | 114.411 | B1 | H7 | B3 | 88.066 | |
| B1 | H8 | B4 | 88.066 | B2 | B1 | B3 | 62.346 | |
| B2 | B1 | B4 | 62.346 | B2 | B1 | H5 | 114.966 | |
| B2 | B1 | H7 | 111.427 | B2 | B1 | H8 | 111.427 | |
| B2 | B3 | H7 | 97.368 | B2 | B3 | H10 | 42.406 | |
| B2 | B3 | H11 | 118.168 | B2 | B3 | H12 | 114.411 | |
| B2 | B4 | H8 | 97.368 | B2 | B4 | H9 | 42.406 | |
| B2 | B4 | H13 | 118.168 | B2 | B4 | H14 | 114.411 | |
| B2 | H9 | B4 | 88.066 | B2 | H10 | B3 | 88.066 | |
| B3 | B1 | B4 | 97.923 | B3 | B1 | H5 | 128.090 | |
| B3 | B1 | H7 | 49.528 | B3 | B1 | H8 | 116.746 | |
| B3 | B2 | B4 | 97.923 | B3 | B2 | H6 | 128.090 | |
| B3 | B2 | H9 | 116.746 | B3 | B2 | H10 | 49.528 | |
| B4 | B1 | H5 | 128.090 | B4 | B1 | H7 | 116.746 | |
| B4 | B1 | H8 | 49.528 | B4 | B2 | H6 | 128.090 | |
| B4 | B2 | H9 | 49.528 | B4 | B2 | H10 | 116.746 | |
| H5 | B1 | H7 | 111.781 | H5 | B1 | H8 | 111.781 | |
| H6 | B2 | H9 | 111.781 | H6 | B2 | H10 | 111.781 | |
| H7 | B1 | H8 | 93.538 | H7 | B3 | H10 | 138.009 | |
| H7 | B3 | H11 | 95.740 | H7 | B3 | H12 | 104.361 | |
| H8 | B4 | H9 | 138.009 | H8 | B4 | H13 | 95.740 | |
| H8 | B4 | H14 | 104.361 | H9 | B2 | H10 | 93.538 | |
| H9 | B4 | H13 | 95.740 | H9 | B4 | H14 | 104.361 | |
| H10 | B3 | H11 | 95.740 | H10 | B3 | H12 | 104.361 | |
| H11 | B3 | H12 | 119.984 | H13 | B4 | H14 | 119.984 |