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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 | -104.996942 |
| Energy at 298.15K | -105.007962 |
| HF Energy | -104.464266 |
| Nuclear repulsion energy | 103.200506 |
| 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 | 2720 | 2625 | ||||
| 2 | A1 | 2696 | 2602 | ||||
| 3 | A1 | 2602 | 2511 | ||||
| 4 | A1 | 2265 | 2185 | ||||
| 5 | A1 | 1577 | 1522 | ||||
| 6 | A1 | 1180 | 1139 | ||||
| 7 | A1 | 1008 | 973 | ||||
| 8 | A1 | 856 | 826 | ||||
| 9 | A1 | 801 | 773 | ||||
| 10 | A1 | 676 | 652 | ||||
| 11 | A1 | 569 | 549 | ||||
| 12 | A1 | 225 | 217 | ||||
| 13 | A2 | 2300 | 2220 | ||||
| 14 | A2 | 1484 | 1432 | ||||
| 15 | A2 | 1077 | 1039 | ||||
| 16 | A2 | 1027 | 991 | ||||
| 17 | A2 | 907 | 875 | ||||
| 18 | A2 | 685 | 661 | ||||
| 19 | A2 | 415 | 400 | ||||
| 20 | B1 | 2710 | 2616 | ||||
| 21 | B1 | 2262 | 2183 | ||||
| 22 | B1 | 1537 | 1483 | ||||
| 23 | B1 | 1094 | 1056 | ||||
| 24 | B1 | 1003 | 968 | ||||
| 25 | B1 | 910 | 878 | ||||
| 26 | B1 | 758 | 732 | ||||
| 27 | B1 | 576 | 555 | ||||
| 28 | B2 | 2696 | 2602 | ||||
| 29 | B2 | 2599 | 2508 | ||||
| 30 | B2 | 2289 | 2209 | ||||
| 31 | B2 | 1337 | 1291 | ||||
| 32 | B2 | 1162 | 1121 | ||||
| 33 | B2 | 943 | 910 | ||||
| 34 | B2 | 878 | 847 | ||||
| 35 | B2 | 484 | 468 | ||||
| 36 | B2 | 356 | 343 |
| A | B | C |
|---|---|---|
| 0.36050 | 0.20327 | 0.18349 |
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 | 1.418 | 0.400 |
| B4 | 0.000 | -1.418 | 0.400 |
| H5 | -1.379 | 0.000 | -1.559 |
| H6 | 1.379 | 0.000 | -1.559 |
| H7 | -1.338 | 0.924 | 0.264 |
| H8 | -1.338 | -0.924 | 0.264 |
| H9 | 1.338 | -0.924 | 0.264 |
| H10 | 1.338 | 0.924 | 0.264 |
| H11 | 0.000 | 1.431 | 1.609 |
| H12 | 0.000 | 2.456 | -0.213 |
| H13 | 0.000 | -1.431 | 1.609 |
| H14 | 0.000 | -2.456 | -0.213 |
| B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B1 | 1.7471 | 1.8802 | 1.8802 | 1.1983 | 2.5006 | 1.2696 | 1.2696 | 2.5074 | 2.5074 | 2.6730 | 2.6199 | 2.6730 | 2.6199 | B2 | 1.7471 | 1.8802 | 1.8802 | 2.5006 | 1.1983 | 2.5074 | 2.5074 | 1.2696 | 1.2696 | 2.6730 | 2.6199 | 2.6730 | 2.6199 | B3 | 1.8802 | 1.8802 | 2.8365 | 2.7837 | 2.7837 | 1.4327 | 2.7008 | 2.7008 | 1.4327 | 1.2096 | 1.2054 | 3.0956 | 3.9227 | B4 | 1.8802 | 1.8802 | 2.8365 | 2.7837 | 2.7837 | 2.7008 | 1.4327 | 1.4327 | 2.7008 | 3.0956 | 3.9227 | 1.2096 | 1.2054 | H5 | 1.1983 | 2.5006 | 2.7837 | 2.7837 | 2.7570 | 2.0446 | 2.0446 | 3.3996 | 3.3996 | 3.7401 | 3.1219 | 3.7401 | 3.1219 | H6 | 2.5006 | 1.1983 | 2.7837 | 2.7837 | 2.7570 | 3.3996 | 3.3996 | 2.0446 | 2.0446 | 3.7401 | 3.1219 | 3.7401 | 3.1219 | H7 | 1.2696 | 2.5074 | 1.4327 | 2.7008 | 2.0446 | 3.3996 | 1.8479 | 3.2518 | 2.6757 | 1.9638 | 2.0895 | 3.0242 | 3.6666 | H8 | 1.2696 | 2.5074 | 2.7008 | 1.4327 | 2.0446 | 3.3996 | 1.8479 | 2.6757 | 3.2518 | 3.0242 | 3.6666 | 1.9638 | 2.0895 | H9 | 2.5074 | 1.2696 | 2.7008 | 1.4327 | 3.3996 | 2.0446 | 3.2518 | 2.6757 | 1.8479 | 3.0242 | 3.6666 | 1.9638 | 2.0895 | H10 | 2.5074 | 1.2696 | 1.4327 | 2.7008 | 3.3996 | 2.0446 | 2.6757 | 3.2518 | 1.8479 | 1.9638 | 2.0895 | 3.0242 | 3.6666 | H11 | 2.6730 | 2.6730 | 1.2096 | 3.0956 | 3.7401 | 3.7401 | 1.9638 | 3.0242 | 3.0242 | 1.9638 | 2.0908 | 2.8624 | 4.2934 | H12 | 2.6199 | 2.6199 | 1.2054 | 3.9227 | 3.1219 | 3.1219 | 2.0895 | 3.6666 | 3.6666 | 2.0895 | 2.0908 | 4.2934 | 4.9127 | H13 | 2.6730 | 2.6730 | 3.0956 | 1.2096 | 3.7401 | 3.7401 | 3.0242 | 1.9638 | 1.9638 | 3.0242 | 2.8624 | 4.2934 | 2.0908 | H14 | 2.6199 | 2.6199 | 3.9227 | 1.2054 | 3.1219 | 3.1219 | 3.6666 | 2.0895 | 2.0895 | 3.6666 | 4.2934 | 4.9127 | 2.0908 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | B2 | B3 | 62.315 | B1 | B2 | B4 | 62.315 | |
| B1 | B2 | H6 | 114.920 | B1 | B2 | H9 | 111.450 | |
| B1 | B2 | H10 | 111.450 | B1 | B3 | B2 | 55.370 | |
| B1 | B3 | H7 | 42.441 | B1 | B3 | H10 | 97.455 | |
| B1 | B3 | H11 | 118.158 | B1 | B3 | H12 | 114.446 | |
| B1 | B4 | B2 | 55.370 | B1 | B4 | H8 | 42.441 | |
| B1 | B4 | H9 | 97.455 | B1 | B4 | H13 | 118.158 | |
| B1 | B4 | H14 | 114.446 | B1 | H7 | B3 | 87.963 | |
| B1 | H8 | B4 | 87.963 | B2 | B1 | B3 | 62.315 | |
| B2 | B1 | B4 | 62.315 | B2 | B1 | H5 | 114.920 | |
| B2 | B1 | H7 | 111.450 | B2 | B1 | H8 | 111.450 | |
| B2 | B3 | H7 | 97.455 | B2 | B3 | H10 | 42.441 | |
| B2 | B3 | H11 | 118.158 | B2 | B3 | H12 | 114.446 | |
| B2 | B4 | H8 | 97.455 | B2 | B4 | H9 | 42.441 | |
| B2 | B4 | H13 | 118.158 | B2 | B4 | H14 | 114.446 | |
| B2 | H9 | B4 | 87.963 | B2 | H10 | B3 | 87.963 | |
| B3 | B1 | B4 | 97.928 | B3 | B1 | H5 | 128.057 | |
| B3 | B1 | H7 | 49.596 | B3 | B1 | H8 | 116.721 | |
| B3 | B2 | B4 | 97.928 | B3 | B2 | H6 | 128.057 | |
| B3 | B2 | H9 | 116.721 | B3 | B2 | H10 | 49.596 | |
| B4 | B1 | H5 | 128.057 | B4 | B1 | H7 | 116.721 | |
| B4 | B1 | H8 | 49.596 | B4 | B2 | H6 | 128.057 | |
| B4 | B2 | H9 | 49.596 | B4 | B2 | H10 | 116.721 | |
| H5 | B1 | H7 | 111.849 | H5 | B1 | H8 | 111.849 | |
| H6 | B2 | H9 | 111.849 | H6 | B2 | H10 | 111.849 | |
| H7 | B1 | H8 | 93.389 | H7 | B3 | H10 | 138.075 | |
| H7 | B3 | H11 | 95.637 | H7 | B3 | H12 | 104.424 | |
| H8 | B4 | H9 | 138.075 | H8 | B4 | H13 | 95.637 | |
| H8 | B4 | H14 | 104.424 | H9 | B2 | H10 | 93.389 | |
| H9 | B4 | H13 | 95.637 | H9 | B4 | H14 | 104.424 | |
| H10 | B3 | H11 | 95.637 | H10 | B3 | H12 | 104.424 | |
| H11 | B3 | H12 | 119.935 | H13 | B4 | H14 | 119.935 |