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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 | -104.685831 |
| Energy at 298.15K | -104.696951 |
| HF Energy | -104.389461 |
| Nuclear repulsion energy | 103.424091 |
| 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 | 2759 | 2580 | 117.03 | |||
| 2 | A1 | 2744 | 2566 | 20.51 | |||
| 3 | A1 | 2647 | 2476 | 50.54 | |||
| 4 | A1 | 2305 | 2155 | 30.36 | |||
| 5 | A1 | 1557 | 1456 | 13.81 | |||
| 6 | A1 | 1224 | 1145 | 12.34 | |||
| 7 | A1 | 1104 | 1033 | 0.69 | |||
| 8 | A1 | 882 | 825 | 2.07 | |||
| 9 | A1 | 820 | 767 | 0.12 | |||
| 10 | A1 | 744 | 696 | 1.32 | |||
| 11 | A1 | 571 | 534 | 0.02 | |||
| 12 | A1 | 242 | 226 | 5.73 | |||
| 13 | A2 | 2325 | 2174 | 0.00 | |||
| 14 | A2 | 1455 | 1361 | 0.00 | |||
| 15 | A2 | 1155 | 1080 | 0.00 | |||
| 16 | A2 | 1065 | 996 | 0.00 | |||
| 17 | A2 | 919 | 859 | 0.00 | |||
| 18 | A2 | 658 | 615 | 0.00 | |||
| 19 | A2 | 452 | 423 | 0.00 | |||
| 20 | B1 | 2748 | 2570 | 31.02 | |||
| 21 | B1 | 2295 | 2146 | 16.58 | |||
| 22 | B1 | 1517 | 1418 | 54.94 | |||
| 23 | B1 | 1184 | 1107 | 4.96 | |||
| 24 | B1 | 1051 | 983 | 63.50 | |||
| 25 | B1 | 961 | 899 | 28.12 | |||
| 26 | B1 | 814 | 761 | 0.34 | |||
| 27 | B1 | 574 | 537 | 40.58 | |||
| 28 | B2 | 2746 | 2568 | 72.27 | |||
| 29 | B2 | 2643 | 2472 | 71.68 | |||
| 30 | B2 | 2317 | 2166 | 181.66 | |||
| 31 | B2 | 1323 | 1237 | 6.24 | |||
| 32 | B2 | 1201 | 1123 | 39.46 | |||
| 33 | B2 | 981 | 917 | 12.02 | |||
| 34 | B2 | 876 | 819 | 76.93 | |||
| 35 | B2 | 468 | 438 | 11.39 | |||
| 36 | B2 | 322 | 301 | 0.24 |
| A | B | C |
|---|---|---|
| 0.36536 | 0.20216 | 0.18233 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | -0.870 | 0.000 | -0.465 |
| B2 | 0.870 | 0.000 | -0.465 |
| B3 | 0.000 | 1.430 | 0.400 |
| B4 | 0.000 | -1.430 | 0.400 |
| H5 | -1.360 | 0.000 | -1.545 |
| H6 | 1.360 | 0.000 | -1.545 |
| H7 | -1.337 | 0.925 | 0.243 |
| H8 | -1.337 | -0.925 | 0.243 |
| H9 | 1.337 | -0.925 | 0.243 |
| H10 | 1.337 | 0.925 | 0.243 |
| H11 | 0.000 | 1.458 | 1.596 |
| H12 | 0.000 | 2.451 | -0.213 |
| H13 | 0.000 | -1.458 | 1.596 |
| H14 | 0.000 | -2.451 | -0.213 |
| B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B1 | 1.7401 | 1.8837 | 1.8837 | 1.1862 | 2.4776 | 1.2549 | 1.2549 | 2.4958 | 2.4958 | 2.6696 | 2.6134 | 2.6696 | 2.6134 | B2 | 1.7401 | 1.8837 | 1.8837 | 2.4776 | 1.1862 | 2.4958 | 2.4958 | 1.2549 | 1.2549 | 2.6696 | 2.6134 | 2.6696 | 2.6134 | B3 | 1.8837 | 1.8837 | 2.8593 | 2.7704 | 2.7704 | 1.4380 | 2.7127 | 2.7127 | 1.4380 | 1.1963 | 1.1913 | 3.1252 | 3.9291 | B4 | 1.8837 | 1.8837 | 2.8593 | 2.7704 | 2.7704 | 2.7127 | 1.4380 | 1.4380 | 2.7127 | 3.1252 | 3.9291 | 1.1963 | 1.1913 | H5 | 1.1862 | 2.4776 | 2.7704 | 2.7704 | 2.7192 | 2.0131 | 2.0131 | 3.3654 | 3.3654 | 3.7200 | 3.1038 | 3.7200 | 3.1038 | H6 | 2.4776 | 1.1862 | 2.7704 | 2.7704 | 2.7192 | 3.3654 | 3.3654 | 2.0131 | 2.0131 | 3.7200 | 3.1038 | 3.7200 | 3.1038 | H7 | 1.2549 | 2.4958 | 1.4380 | 2.7127 | 2.0131 | 3.3654 | 1.8504 | 3.2525 | 2.6748 | 1.9756 | 2.0798 | 3.0492 | 3.6603 | H8 | 1.2549 | 2.4958 | 2.7127 | 1.4380 | 2.0131 | 3.3654 | 1.8504 | 2.6748 | 3.2525 | 3.0492 | 3.6603 | 1.9756 | 2.0798 | H9 | 2.4958 | 1.2549 | 2.7127 | 1.4380 | 3.3654 | 2.0131 | 3.2525 | 2.6748 | 1.8504 | 3.0492 | 3.6603 | 1.9756 | 2.0798 | H10 | 2.4958 | 1.2549 | 1.4380 | 2.7127 | 3.3654 | 2.0131 | 2.6748 | 3.2525 | 1.8504 | 1.9756 | 2.0798 | 3.0492 | 3.6603 | H11 | 2.6696 | 2.6696 | 1.1963 | 3.1252 | 3.7200 | 3.7200 | 1.9756 | 3.0492 | 3.0492 | 1.9756 | 2.0635 | 2.9153 | 4.3071 | H12 | 2.6134 | 2.6134 | 1.1913 | 3.9291 | 3.1038 | 3.1038 | 2.0798 | 3.6603 | 3.6603 | 2.0798 | 2.0635 | 4.3071 | 4.9029 | H13 | 2.6696 | 2.6696 | 3.1252 | 1.1963 | 3.7200 | 3.7200 | 3.0492 | 1.9756 | 1.9756 | 3.0492 | 2.9153 | 4.3071 | 2.0635 | H14 | 2.6134 | 2.6134 | 3.9291 | 1.1913 | 3.1038 | 3.1038 | 3.6603 | 2.0798 | 2.0798 | 3.6603 | 4.3071 | 4.9029 | 2.0635 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | B2 | B3 | 62.491 | B1 | B2 | B4 | 62.491 | |
| B1 | B2 | H6 | 114.377 | B1 | B2 | H9 | 111.867 | |
| B1 | B2 | H10 | 111.867 | B1 | B3 | B2 | 55.017 | |
| B1 | B3 | H7 | 41.757 | B1 | B3 | H10 | 96.498 | |
| B1 | B3 | H11 | 118.461 | B1 | B3 | H12 | 114.522 | |
| B1 | B4 | B2 | 55.017 | B1 | B4 | H8 | 41.757 | |
| B1 | B4 | H9 | 96.498 | B1 | B4 | H13 | 118.461 | |
| B1 | B4 | H14 | 114.522 | B1 | H7 | B3 | 88.500 | |
| B1 | H8 | B4 | 88.500 | B2 | B1 | B3 | 62.491 | |
| B2 | B1 | B4 | 62.491 | B2 | B1 | H5 | 114.377 | |
| B2 | B1 | H7 | 111.867 | B2 | B1 | H8 | 111.867 | |
| B2 | B3 | H7 | 96.498 | B2 | B3 | H10 | 41.757 | |
| B2 | B3 | H11 | 118.461 | B2 | B3 | H12 | 114.522 | |
| B2 | B4 | H8 | 96.498 | B2 | B4 | H9 | 41.757 | |
| B2 | B4 | H13 | 118.461 | B2 | B4 | H14 | 114.522 | |
| B2 | H9 | B4 | 88.500 | B2 | H10 | B3 | 88.500 | |
| B3 | B1 | B4 | 98.748 | B3 | B1 | H5 | 127.492 | |
| B3 | B1 | H7 | 49.742 | B3 | B1 | H8 | 118.225 | |
| B3 | B2 | B4 | 98.748 | B3 | B2 | H6 | 127.492 | |
| B3 | B2 | H9 | 118.225 | B3 | B2 | H10 | 49.742 | |
| B4 | B1 | H5 | 127.492 | B4 | B1 | H7 | 118.225 | |
| B4 | B1 | H8 | 49.742 | B4 | B2 | H6 | 127.492 | |
| B4 | B2 | H9 | 49.742 | B4 | B2 | H10 | 118.225 | |
| H5 | B1 | H7 | 111.080 | H5 | B1 | H8 | 111.080 | |
| H6 | B2 | H9 | 111.080 | H6 | B2 | H10 | 111.080 | |
| H7 | B1 | H8 | 95.001 | H7 | B3 | H10 | 136.887 | |
| H7 | B3 | H11 | 96.746 | H7 | B3 | H12 | 104.164 | |
| H8 | B4 | H9 | 136.887 | H8 | B4 | H13 | 96.746 | |
| H8 | B4 | H14 | 104.164 | H9 | B2 | H10 | 95.001 | |
| H9 | B4 | H13 | 96.746 | H9 | B4 | H14 | 104.164 | |
| H10 | B3 | H11 | 96.746 | H10 | B3 | H12 | 104.164 | |
| H11 | B3 | H12 | 119.597 | H13 | B4 | H14 | 119.597 |