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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 | -104.987759 |
| Energy at 298.15K | -104.998759 |
| HF Energy | -104.464265 |
| Nuclear repulsion energy | 103.050547 |
| 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 | 2714 | 2624 | ||||
| 2 | A1 | 2691 | 2602 | ||||
| 3 | A1 | 2597 | 2511 | ||||
| 4 | A1 | 2259 | 2184 | ||||
| 5 | A1 | 1574 | 1522 | ||||
| 6 | A1 | 1177 | 1138 | ||||
| 7 | A1 | 1007 | 974 | ||||
| 8 | A1 | 854 | 826 | ||||
| 9 | A1 | 799 | 773 | ||||
| 10 | A1 | 676 | 653 | ||||
| 11 | A1 | 566 | 547 | ||||
| 12 | A1 | 224 | 216 | ||||
| 13 | A2 | 2293 | 2217 | ||||
| 14 | A2 | 1481 | 1432 | ||||
| 15 | A2 | 1075 | 1040 | ||||
| 16 | A2 | 1025 | 991 | ||||
| 17 | A2 | 903 | 873 | ||||
| 18 | A2 | 682 | 659 | ||||
| 19 | A2 | 413 | 399 | ||||
| 20 | B1 | 2704 | 2615 | ||||
| 21 | B1 | 2256 | 2181 | ||||
| 22 | B1 | 1535 | 1484 | ||||
| 23 | B1 | 1093 | 1057 | ||||
| 24 | B1 | 1002 | 969 | ||||
| 25 | B1 | 908 | 878 | ||||
| 26 | B1 | 758 | 733 | ||||
| 27 | B1 | 573 | 554 | ||||
| 28 | B2 | 2692 | 2603 | ||||
| 29 | B2 | 2594 | 2508 | ||||
| 30 | B2 | 2282 | 2207 | ||||
| 31 | B2 | 1335 | 1290 | ||||
| 32 | B2 | 1159 | 1121 | ||||
| 33 | B2 | 942 | 911 | ||||
| 34 | B2 | 877 | 848 | ||||
| 35 | B2 | 479 | 463 | ||||
| 36 | B2 | 354 | 342 |
| A | B | C |
|---|---|---|
| 0.35937 | 0.20261 | 0.18291 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | -0.875 | 0.000 | -0.473 |
| B2 | 0.875 | 0.000 | -0.473 |
| B3 | 0.000 | 1.421 | 0.401 |
| B4 | 0.000 | -1.421 | 0.401 |
| H5 | -1.379 | 0.000 | -1.561 |
| H6 | 1.379 | 0.000 | -1.561 |
| H7 | -1.340 | 0.925 | 0.263 |
| H8 | -1.340 | -0.925 | 0.263 |
| H9 | 1.340 | -0.925 | 0.263 |
| H10 | 1.340 | 0.925 | 0.263 |
| H11 | 0.000 | 1.433 | 1.611 |
| H12 | 0.000 | 2.459 | -0.213 |
| H13 | 0.000 | -1.433 | 1.611 |
| H14 | 0.000 | -2.459 | -0.213 |
| B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B1 | 1.7501 | 1.8838 | 1.8838 | 1.1991 | 2.5032 | 1.2710 | 1.2710 | 2.5111 | 2.5111 | 2.6764 | 2.6232 | 2.6764 | 2.6232 | B2 | 1.7501 | 1.8838 | 1.8838 | 2.5032 | 1.1991 | 2.5111 | 2.5111 | 1.2710 | 1.2710 | 2.6764 | 2.6232 | 2.6764 | 2.6232 | B3 | 1.8838 | 1.8838 | 2.8416 | 2.7877 | 2.7877 | 1.4352 | 2.7054 | 2.7054 | 1.4352 | 1.2103 | 1.2061 | 3.0994 | 3.9282 | B4 | 1.8838 | 1.8838 | 2.8416 | 2.7877 | 2.7877 | 2.7054 | 1.4352 | 1.4352 | 2.7054 | 3.0994 | 3.9282 | 1.2103 | 1.2061 | H5 | 1.1991 | 2.5032 | 2.7877 | 2.7877 | 2.7587 | 2.0464 | 2.0464 | 3.4031 | 3.4031 | 3.7442 | 3.1255 | 3.7442 | 3.1255 | H6 | 2.5032 | 1.1991 | 2.7877 | 2.7877 | 2.7587 | 3.4031 | 3.4031 | 2.0464 | 2.0464 | 3.7442 | 3.1255 | 3.7442 | 3.1255 | H7 | 1.2710 | 2.5111 | 1.4352 | 2.7054 | 2.0464 | 3.4031 | 1.8509 | 3.2570 | 2.6799 | 1.9669 | 2.0915 | 3.0285 | 3.6713 | H8 | 1.2710 | 2.5111 | 2.7054 | 1.4352 | 2.0464 | 3.4031 | 1.8509 | 2.6799 | 3.2570 | 3.0285 | 3.6713 | 1.9669 | 2.0915 | H9 | 2.5111 | 1.2710 | 2.7054 | 1.4352 | 3.4031 | 2.0464 | 3.2570 | 2.6799 | 1.8509 | 3.0285 | 3.6713 | 1.9669 | 2.0915 | H10 | 2.5111 | 1.2710 | 1.4352 | 2.7054 | 3.4031 | 2.0464 | 2.6799 | 3.2570 | 1.8509 | 1.9669 | 2.0915 | 3.0285 | 3.6713 | H11 | 2.6764 | 2.6764 | 1.2103 | 3.0994 | 3.7442 | 3.7442 | 1.9669 | 3.0285 | 3.0285 | 1.9669 | 2.0929 | 2.8651 | 4.2979 | H12 | 2.6232 | 2.6232 | 1.2061 | 3.9282 | 3.1255 | 3.1255 | 2.0915 | 3.6713 | 3.6713 | 2.0915 | 2.0929 | 4.2979 | 4.9184 | H13 | 2.6764 | 2.6764 | 3.0994 | 1.2103 | 3.7442 | 3.7442 | 3.0285 | 1.9669 | 1.9669 | 3.0285 | 2.8651 | 4.2979 | 2.0929 | H14 | 2.6232 | 2.6232 | 3.9282 | 1.2061 | 3.1255 | 3.1255 | 3.6713 | 2.0915 | 2.0915 | 3.6713 | 4.2979 | 4.9184 | 2.0929 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | B2 | B3 | 62.321 | B1 | B2 | B4 | 62.321 | |
| B1 | B2 | H6 | 114.870 | B1 | B2 | H9 | 111.454 | |
| B1 | B2 | H10 | 111.454 | B1 | B3 | B2 | 55.359 | |
| B1 | B3 | H7 | 42.401 | B1 | B3 | H10 | 97.409 | |
| B1 | B3 | H11 | 118.122 | B1 | B3 | H12 | 114.410 | |
| B1 | B4 | B2 | 55.359 | B1 | B4 | H8 | 42.401 | |
| B1 | B4 | H9 | 97.409 | B1 | B4 | H13 | 118.122 | |
| B1 | B4 | H14 | 114.410 | B1 | H7 | B3 | 88.012 | |
| B1 | H8 | B4 | 88.012 | B2 | B1 | B3 | 62.321 | |
| B2 | B1 | B4 | 62.321 | B2 | B1 | H5 | 114.870 | |
| B2 | B1 | H7 | 111.454 | B2 | B1 | H8 | 111.454 | |
| B2 | B3 | H7 | 97.409 | B2 | B3 | H10 | 42.401 | |
| B2 | B3 | H11 | 118.122 | B2 | B3 | H12 | 114.410 | |
| B2 | B4 | H8 | 97.409 | B2 | B4 | H9 | 42.401 | |
| B2 | B4 | H13 | 118.122 | B2 | B4 | H14 | 114.410 | |
| B2 | H9 | B4 | 88.012 | B2 | H10 | B3 | 88.012 | |
| B3 | B1 | B4 | 97.915 | B3 | B1 | H5 | 128.054 | |
| B3 | B1 | H7 | 49.587 | B3 | B1 | H8 | 116.747 | |
| B3 | B2 | B4 | 97.915 | B3 | B2 | H6 | 128.054 | |
| B3 | B2 | H9 | 116.747 | B3 | B2 | H10 | 49.587 | |
| B4 | B1 | H5 | 128.054 | B4 | B1 | H7 | 116.747 | |
| B4 | B1 | H8 | 49.587 | B4 | B2 | H6 | 128.054 | |
| B4 | B2 | H9 | 49.587 | B4 | B2 | H10 | 116.747 | |
| H5 | B1 | H7 | 111.846 | H5 | B1 | H8 | 111.846 | |
| H6 | B2 | H9 | 111.846 | H6 | B2 | H10 | 111.846 | |
| H7 | B1 | H8 | 93.459 | H7 | B3 | H10 | 138.024 | |
| H7 | B3 | H11 | 95.686 | H7 | B3 | H12 | 104.385 | |
| H8 | B4 | H9 | 138.024 | H8 | B4 | H13 | 95.686 | |
| H8 | B4 | H14 | 104.385 | H9 | B2 | H10 | 93.459 | |
| H9 | B4 | H13 | 95.686 | H9 | B4 | H14 | 104.385 | |
| H10 | B3 | H11 | 95.686 | H10 | B3 | H12 | 104.385 | |
| H11 | B3 | H12 | 120.023 | H13 | B4 | H14 | 120.023 |