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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 | -104.950557 |
| Energy at 298.15K | -104.961788 |
| HF Energy | -104.467292 |
| Nuclear repulsion energy | 104.788810 |
| 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 | 2730 | 2585 | 73.68 | |||
| 2 | A1 | 2702 | 2559 | 39.66 | |||
| 3 | A1 | 2609 | 2471 | 43.54 | |||
| 4 | A1 | 2267 | 2147 | 8.95 | |||
| 5 | A1 | 1585 | 1501 | 9.71 | |||
| 6 | A1 | 1194 | 1131 | 8.70 | |||
| 7 | A1 | 1029 | 975 | 4.00 | |||
| 8 | A1 | 873 | 827 | 0.22 | |||
| 9 | A1 | 827 | 783 | 0.89 | |||
| 10 | A1 | 702 | 665 | 0.13 | |||
| 11 | A1 | 605 | 573 | 0.05 | |||
| 12 | A1 | 238 | 225 | 7.68 | |||
| 13 | A2 | 2319 | 2196 | 0.00 | |||
| 14 | A2 | 1493 | 1414 | 0.00 | |||
| 15 | A2 | 1118 | 1059 | 0.00 | |||
| 16 | A2 | 1050 | 995 | 0.00 | |||
| 17 | A2 | 952 | 902 | 0.00 | |||
| 18 | A2 | 710 | 672 | 0.00 | |||
| 19 | A2 | 423 | 400 | 0.00 | |||
| 20 | B1 | 2721 | 2577 | 28.77 | |||
| 21 | B1 | 2276 | 2155 | 21.06 | |||
| 22 | B1 | 1533 | 1452 | 38.18 | |||
| 23 | B1 | 1130 | 1070 | 10.70 | |||
| 24 | B1 | 1051 | 995 | 40.23 | |||
| 25 | B1 | 946 | 896 | 10.95 | |||
| 26 | B1 | 765 | 724 | 0.58 | |||
| 27 | B1 | 602 | 570 | 18.89 | |||
| 28 | B2 | 2704 | 2561 | 73.90 | |||
| 29 | B2 | 2606 | 2468 | 73.08 | |||
| 30 | B2 | 2298 | 2177 | 93.47 | |||
| 31 | B2 | 1343 | 1272 | 2.48 | |||
| 32 | B2 | 1175 | 1112 | 34.14 | |||
| 33 | B2 | 954 | 903 | 19.12 | |||
| 34 | B2 | 897 | 850 | 24.01 | |||
| 35 | B2 | 561 | 532 | 11.73 | |||
| 36 | B2 | 376 | 356 | 3.34 |
| A | B | C |
|---|---|---|
| 0.37180 | 0.21130 | 0.18980 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | -0.861 | 0.000 | -0.461 |
| B2 | 0.861 | 0.000 | -0.461 |
| B3 | 0.000 | 1.389 | 0.387 |
| B4 | 0.000 | -1.389 | 0.387 |
| H5 | -1.358 | 0.000 | -1.536 |
| H6 | 1.358 | 0.000 | -1.536 |
| H7 | -1.333 | 0.909 | 0.269 |
| H8 | -1.333 | -0.909 | 0.269 |
| H9 | 1.333 | -0.909 | 0.269 |
| H10 | 1.333 | 0.909 | 0.269 |
| H11 | 0.000 | 1.412 | 1.583 |
| H12 | 0.000 | 2.420 | -0.210 |
| H13 | 0.000 | -1.412 | 1.583 |
| H14 | 0.000 | -2.420 | -0.210 |
| B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B1 | 1.7212 | 1.8408 | 1.8408 | 1.1847 | 2.4657 | 1.2583 | 1.2583 | 2.4843 | 2.4843 | 2.6294 | 2.5807 | 2.6294 | 2.5807 | B2 | 1.7212 | 1.8408 | 1.8408 | 2.4657 | 1.1847 | 2.4843 | 2.4843 | 1.2583 | 1.2583 | 2.6294 | 2.5807 | 2.6294 | 2.5807 | B3 | 1.8408 | 1.8408 | 2.7776 | 2.7335 | 2.7335 | 1.4214 | 2.6595 | 2.6595 | 1.4214 | 1.1967 | 1.1914 | 3.0456 | 3.8553 | B4 | 1.8408 | 1.8408 | 2.7776 | 2.7335 | 2.7335 | 2.6595 | 1.4214 | 1.4214 | 2.6595 | 3.0456 | 3.8553 | 1.1967 | 1.1914 | H5 | 1.1847 | 2.4657 | 2.7335 | 2.7335 | 2.7167 | 2.0215 | 2.0215 | 3.3658 | 3.3658 | 3.6837 | 3.0758 | 3.6837 | 3.0758 | H6 | 2.4657 | 1.1847 | 2.7335 | 2.7335 | 2.7167 | 3.3658 | 3.3658 | 2.0215 | 2.0215 | 3.6837 | 3.0758 | 3.6837 | 3.0758 | H7 | 1.2583 | 2.4843 | 1.4214 | 2.6595 | 2.0215 | 3.3658 | 1.8190 | 3.2273 | 2.6658 | 1.9382 | 2.0707 | 2.9822 | 3.6182 | H8 | 1.2583 | 2.4843 | 2.6595 | 1.4214 | 2.0215 | 3.3658 | 1.8190 | 2.6658 | 3.2273 | 2.9822 | 3.6182 | 1.9382 | 2.0707 | H9 | 2.4843 | 1.2583 | 2.6595 | 1.4214 | 3.3658 | 2.0215 | 3.2273 | 2.6658 | 1.8190 | 2.9822 | 3.6182 | 1.9382 | 2.0707 | H10 | 2.4843 | 1.2583 | 1.4214 | 2.6595 | 3.3658 | 2.0215 | 2.6658 | 3.2273 | 1.8190 | 1.9382 | 2.0707 | 2.9822 | 3.6182 | H11 | 2.6294 | 2.6294 | 1.1967 | 3.0456 | 3.6837 | 3.6837 | 1.9382 | 2.9822 | 2.9822 | 1.9382 | 2.0572 | 2.8240 | 4.2308 | H12 | 2.5807 | 2.5807 | 1.1914 | 3.8553 | 3.0758 | 3.0758 | 2.0707 | 3.6182 | 3.6182 | 2.0707 | 2.0572 | 4.2308 | 4.8400 | H13 | 2.6294 | 2.6294 | 3.0456 | 1.1967 | 3.6837 | 3.6837 | 2.9822 | 1.9382 | 1.9382 | 2.9822 | 2.8240 | 4.2308 | 2.0572 | H14 | 2.5807 | 2.5807 | 3.8553 | 1.1914 | 3.0758 | 3.0758 | 3.6182 | 2.0707 | 2.0707 | 3.6182 | 4.2308 | 4.8400 | 2.0572 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | B2 | B3 | 62.126 | B1 | B2 | B4 | 62.126 | |
| B1 | B2 | H6 | 114.843 | B1 | B2 | H9 | 112.047 | |
| B1 | B2 | H10 | 112.047 | B1 | B3 | B2 | 55.748 | |
| B1 | B3 | H7 | 43.025 | B1 | B3 | H10 | 98.384 | |
| B1 | B3 | H11 | 118.369 | B1 | B3 | H12 | 114.977 | |
| B1 | B4 | B2 | 55.748 | B1 | B4 | H8 | 43.025 | |
| B1 | B4 | H9 | 98.384 | B1 | B4 | H13 | 118.369 | |
| B1 | B4 | H14 | 114.977 | B1 | H7 | B3 | 86.552 | |
| B1 | H8 | B4 | 86.552 | B2 | B1 | B3 | 62.126 | |
| B2 | B1 | B4 | 62.126 | B2 | B1 | H5 | 114.843 | |
| B2 | B1 | H7 | 112.047 | B2 | B1 | H8 | 112.047 | |
| B2 | B3 | H7 | 98.384 | B2 | B3 | H10 | 43.025 | |
| B2 | B3 | H11 | 118.369 | B2 | B3 | H12 | 114.977 | |
| B2 | B4 | H8 | 98.384 | B2 | B4 | H9 | 43.025 | |
| B2 | B4 | H13 | 118.369 | B2 | B4 | H14 | 114.977 | |
| B2 | H9 | B4 | 86.552 | B2 | H10 | B3 | 86.552 | |
| B3 | B1 | B4 | 97.959 | B3 | B1 | H5 | 127.911 | |
| B3 | B1 | H7 | 50.423 | B3 | B1 | H8 | 116.972 | |
| B3 | B2 | B4 | 97.959 | B3 | B2 | H6 | 127.911 | |
| B3 | B2 | H9 | 116.972 | B3 | B2 | H10 | 50.423 | |
| B4 | B1 | H5 | 127.911 | B4 | B1 | H7 | 116.972 | |
| B4 | B1 | H8 | 50.423 | B4 | B2 | H6 | 127.911 | |
| B4 | B2 | H9 | 50.423 | B4 | B2 | H10 | 116.972 | |
| H5 | B1 | H7 | 111.643 | H5 | B1 | H8 | 111.643 | |
| H6 | B2 | H9 | 111.643 | H6 | B2 | H10 | 111.643 | |
| H7 | B1 | H8 | 92.573 | H7 | B3 | H10 | 139.358 | |
| H7 | B3 | H11 | 95.131 | H7 | B3 | H12 | 104.498 | |
| H8 | B4 | H9 | 139.358 | H8 | B4 | H13 | 95.131 | |
| H8 | B4 | H14 | 104.498 | H9 | B2 | H10 | 92.573 | |
| H9 | B4 | H13 | 95.131 | H9 | B4 | H14 | 104.498 | |
| H10 | B3 | H11 | 95.131 | H10 | B3 | H12 | 104.498 | |
| H11 | B3 | H12 | 118.952 | H13 | B4 | H14 | 118.952 |