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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 | -105.050891 |
| Energy at 298.15K | -105.043864 |
| HF Energy | -104.457022 |
| Nuclear repulsion energy | 103.546003 |
| 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 | 2827 | 2664 | 196.14 | |||
| 2 | A1 | 2811 | 2649 | 14.07 | |||
| 3 | A1 | 2733 | 2575 | 62.01 | |||
| 4 | A1 | 2393 | 2254 | 55.98 | |||
| 5 | A1 | 1673 | 1576 | 22.53 | |||
| 6 | A1 | 1276 | 1202 | 21.44 | |||
| 7 | A1 | 1138 | 1072 | 0.11 | |||
| 8 | A1 | 915 | 862 | 4.08 | |||
| 9 | A1 | 827 | 779 | 0.17 | |||
| 10 | A1 | 721 | 679 | 3.55 | |||
| 11 | A1 | 536 | 505 | 0.01 | |||
| 12 | A1 | 232 | 219 | 4.91 | |||
| 13 | A2 | 2395 | 2256 | 0.00 | |||
| 14 | A2 | 1559 | 1469 | 0.00 | |||
| 15 | A2 | 1194 | 1125 | 0.00 | |||
| 16 | A2 | 1115 | 1050 | 0.00 | |||
| 17 | A2 | 944 | 889 | 0.00 | |||
| 18 | A2 | 653 | 615 | 0.00 | |||
| 19 | A2 | 433 | 408 | 0.00 | |||
| 20 | B1 | 2805 | 2643 | 44.77 | |||
| 21 | B1 | 2371 | 2234 | 11.09 | |||
| 22 | B1 | 1650 | 1555 | 117.92 | |||
| 23 | B1 | 1227 | 1156 | 13.36 | |||
| 24 | B1 | 1109 | 1045 | 99.29 | |||
| 25 | B1 | 979 | 922 | 19.72 | |||
| 26 | B1 | 851 | 802 | 0.02 | |||
| 27 | B1 | 573 | 540 | 47.85 | |||
| 28 | B2 | 2822 | 2658 | 89.08 | |||
| 29 | B2 | 2728 | 2570 | 98.64 | |||
| 30 | B2 | 2399 | 2261 | 308.22 | |||
| 31 | B2 | 1410 | 1328 | 1.84 | |||
| 32 | B2 | 1257 | 1185 | 80.91 | |||
| 33 | B2 | 1041 | 981 | 24.25 | |||
| 34 | B2 | 906 | 854 | 108.53 | |||
| 35 | B2 | 423 | 398 | 11.37 | |||
| 36 | B2 | 247 | 233 | 0.00 |
| A | B | C |
|---|---|---|
| 0.37484 | 0.21197 | 0.19065 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | -0.857 | 0.000 | -0.459 |
| B2 | 0.857 | 0.000 | -0.459 |
| B3 | 0.000 | 1.387 | 0.385 |
| B4 | 0.000 | -1.387 | 0.385 |
| H5 | -1.356 | 0.000 | -1.534 |
| H6 | 1.356 | 0.000 | -1.534 |
| H7 | -1.322 | 0.908 | 0.267 |
| H8 | -1.322 | -0.908 | 0.267 |
| H9 | 1.322 | -0.908 | 0.267 |
| H10 | 1.322 | 0.908 | 0.267 |
| H11 | 0.000 | 1.418 | 1.581 |
| H12 | 0.000 | 2.417 | -0.212 |
| H13 | 0.000 | -1.418 | 1.581 |
| H14 | 0.000 | -2.417 | -0.212 |
| B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B1 | 1.7144 | 1.8355 | 1.8355 | 1.1852 | 2.4607 | 1.2520 | 1.2520 | 2.4701 | 2.4701 | 2.6277 | 2.5766 | 2.6277 | 2.5766 | B2 | 1.7144 | 1.8355 | 1.8355 | 2.4607 | 1.1852 | 2.4701 | 2.4701 | 1.2520 | 1.2520 | 2.6277 | 2.5766 | 2.6277 | 2.5766 | B3 | 1.8355 | 1.8355 | 2.7732 | 2.7282 | 2.7282 | 1.4111 | 2.6512 | 2.6512 | 1.4111 | 1.1965 | 1.1913 | 3.0487 | 3.8505 | B4 | 1.8355 | 1.8355 | 2.7732 | 2.7282 | 2.7282 | 2.6512 | 1.4111 | 1.4111 | 2.6512 | 3.0487 | 3.8505 | 1.1965 | 1.1913 | H5 | 1.1852 | 2.4607 | 2.7282 | 2.7282 | 2.7126 | 2.0168 | 2.0168 | 3.3528 | 3.3528 | 3.6811 | 3.0706 | 3.6811 | 3.0706 | H6 | 2.4607 | 1.1852 | 2.7282 | 2.7282 | 2.7126 | 3.3528 | 3.3528 | 2.0168 | 2.0168 | 3.6811 | 3.0706 | 3.6811 | 3.0706 | H7 | 1.2520 | 2.4701 | 1.4111 | 2.6512 | 2.0168 | 3.3528 | 1.8166 | 3.2083 | 2.6445 | 1.9327 | 2.0628 | 2.9809 | 3.6108 | H8 | 1.2520 | 2.4701 | 2.6512 | 1.4111 | 2.0168 | 3.3528 | 1.8166 | 2.6445 | 3.2083 | 2.9809 | 3.6108 | 1.9327 | 2.0628 | H9 | 2.4701 | 1.2520 | 2.6512 | 1.4111 | 3.3528 | 2.0168 | 3.2083 | 2.6445 | 1.8166 | 2.9809 | 3.6108 | 1.9327 | 2.0628 | H10 | 2.4701 | 1.2520 | 1.4111 | 2.6512 | 3.3528 | 2.0168 | 2.6445 | 3.2083 | 1.8166 | 1.9327 | 2.0628 | 2.9809 | 3.6108 | H11 | 2.6277 | 2.6277 | 1.1965 | 3.0487 | 3.6811 | 3.6811 | 1.9327 | 2.9809 | 2.9809 | 1.9327 | 2.0532 | 2.8354 | 4.2337 | H12 | 2.5766 | 2.5766 | 1.1913 | 3.8505 | 3.0706 | 3.0706 | 2.0628 | 3.6108 | 3.6108 | 2.0628 | 2.0532 | 4.2337 | 4.8346 | H13 | 2.6277 | 2.6277 | 3.0487 | 1.1965 | 3.6811 | 3.6811 | 2.9809 | 1.9327 | 1.9327 | 2.9809 | 2.8354 | 4.2337 | 2.0532 | H14 | 2.5766 | 2.5766 | 3.8505 | 1.1913 | 3.0706 | 3.0706 | 3.6108 | 2.0628 | 2.0628 | 3.6108 | 4.2337 | 4.8346 | 2.0532 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | B2 | B3 | 62.385 | B1 | B2 | B4 | 62.385 | |
| B1 | B2 | H6 | 115.764 | B1 | B2 | H9 | 110.975 | |
| B1 | B2 | H10 | 110.975 | B1 | B3 | B2 | 55.229 | |
| B1 | B3 | H7 | 41.827 | B1 | B3 | H10 | 96.706 | |
| B1 | B3 | H11 | 118.994 | B1 | B3 | H12 | 114.443 | |
| B1 | B4 | B2 | 55.229 | B1 | B4 | H8 | 41.827 | |
| B1 | B4 | H9 | 96.706 | B1 | B4 | H13 | 118.994 | |
| B1 | B4 | H14 | 114.443 | B1 | H7 | B3 | 89.127 | |
| B1 | H8 | B4 | 89.127 | B2 | B1 | B3 | 62.385 | |
| B2 | B1 | B4 | 62.385 | B2 | B1 | H5 | 115.764 | |
| B2 | B1 | H7 | 110.975 | B2 | B1 | H8 | 110.975 | |
| B2 | B3 | H7 | 96.706 | B2 | B3 | H10 | 41.827 | |
| B2 | B3 | H11 | 118.994 | B2 | B3 | H12 | 114.443 | |
| B2 | B4 | H8 | 96.706 | B2 | B4 | H9 | 41.827 | |
| B2 | B4 | H13 | 118.994 | B2 | B4 | H14 | 114.443 | |
| B2 | H9 | B4 | 89.127 | B2 | H10 | B3 | 89.127 | |
| B3 | B1 | B4 | 98.639 | B3 | B1 | H5 | 127.895 | |
| B3 | B1 | H7 | 49.046 | B3 | B1 | H8 | 117.376 | |
| B3 | B2 | B4 | 98.639 | B3 | B2 | H6 | 127.895 | |
| B3 | B2 | H9 | 117.376 | B3 | B2 | H10 | 49.046 | |
| B4 | B1 | H5 | 127.895 | B4 | B1 | H7 | 117.376 | |
| B4 | B1 | H8 | 49.046 | B4 | B2 | H6 | 127.895 | |
| B4 | B2 | H9 | 49.046 | B4 | B2 | H10 | 117.376 | |
| H5 | B1 | H7 | 111.264 | H5 | B1 | H8 | 111.264 | |
| H6 | B2 | H9 | 111.264 | H6 | B2 | H10 | 111.264 | |
| H7 | B1 | H8 | 94.670 | H7 | B3 | H10 | 136.795 | |
| H7 | B3 | H11 | 96.376 | H7 | B3 | H12 | 104.666 | |
| H8 | B4 | H9 | 136.795 | H8 | B4 | H13 | 96.376 | |
| H8 | B4 | H14 | 104.666 | H9 | B2 | H10 | 94.670 | |
| H9 | B4 | H13 | 96.376 | H9 | B4 | H14 | 104.666 | |
| H10 | B3 | H11 | 96.376 | H10 | B3 | H12 | 104.666 | |
| H11 | B3 | H12 | 118.998 | H13 | B4 | H14 | 118.998 |