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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 | -104.937407 |
| Energy at 298.15K | -104.948529 |
| HF Energy | -104.466807 |
| Nuclear repulsion energy | 104.053107 |
| 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 | 2743 | 2658 | 75.87 | |||
| 2 | A1 | 2706 | 2622 | 45.95 | |||
| 3 | A1 | 2612 | 2532 | 49.49 | |||
| 4 | A1 | 2272 | 2202 | 13.45 | |||
| 5 | A1 | 1583 | 1534 | 8.11 | |||
| 6 | A1 | 1189 | 1152 | 10.74 | |||
| 7 | A1 | 998 | 968 | 2.83 | |||
| 8 | A1 | 859 | 833 | 0.00 | |||
| 9 | A1 | 815 | 789 | 1.50 | |||
| 10 | A1 | 688 | 667 | 0.00 | |||
| 11 | A1 | 591 | 573 | 0.02 | |||
| 12 | A1 | 232 | 225 | 7.50 | |||
| 13 | A2 | 2314 | 2243 | 0.00 | |||
| 14 | A2 | 1500 | 1454 | 0.00 | |||
| 15 | A2 | 1078 | 1045 | 0.00 | |||
| 16 | A2 | 1032 | 1000 | 0.00 | |||
| 17 | A2 | 915 | 886 | 0.00 | |||
| 18 | A2 | 698 | 676 | 0.00 | |||
| 19 | A2 | 409 | 396 | 0.00 | |||
| 20 | B1 | 2732 | 2648 | 30.06 | |||
| 21 | B1 | 2273 | 2203 | 13.82 | |||
| 22 | B1 | 1538 | 1491 | 46.70 | |||
| 23 | B1 | 1089 | 1055 | 25.40 | |||
| 24 | B1 | 1003 | 972 | 49.27 | |||
| 25 | B1 | 920 | 892 | 13.22 | |||
| 26 | B1 | 754 | 731 | 1.01 | |||
| 27 | B1 | 589 | 571 | 16.28 | |||
| 28 | B2 | 2706 | 2623 | 80.50 | |||
| 29 | B2 | 2607 | 2527 | 77.18 | |||
| 30 | B2 | 2295 | 2225 | 113.12 | |||
| 31 | B2 | 1347 | 1305 | 3.74 | |||
| 32 | B2 | 1168 | 1132 | 45.71 | |||
| 33 | B2 | 936 | 907 | 28.16 | |||
| 34 | B2 | 885 | 858 | 22.28 | |||
| 35 | B2 | 534 | 518 | 12.24 | |||
| 36 | B2 | 355 | 344 | 3.96 |
| A | B | C |
|---|---|---|
| 0.36498 | 0.20769 | 0.18713 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | -0.869 | 0.000 | -0.471 |
| B2 | 0.869 | 0.000 | -0.471 |
| B3 | 0.000 | 1.401 | 0.394 |
| B4 | 0.000 | -1.401 | 0.394 |
| H5 | -1.371 | 0.000 | -1.549 |
| H6 | 1.371 | 0.000 | -1.549 |
| H7 | -1.331 | 0.913 | 0.267 |
| H8 | -1.331 | -0.913 | 0.267 |
| H9 | 1.331 | -0.913 | 0.267 |
| H10 | 1.331 | 0.913 | 0.267 |
| H11 | 0.000 | 1.405 | 1.597 |
| H12 | 0.000 | 2.440 | -0.201 |
| H13 | 0.000 | -1.405 | 1.597 |
| H14 | 0.000 | -2.440 | -0.201 |
| B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B1 | 1.7379 | 1.8614 | 1.8614 | 1.1896 | 2.4861 | 1.2615 | 1.2615 | 2.4933 | 2.4933 | 2.6467 | 2.6042 | 2.6467 | 2.6042 | B2 | 1.7379 | 1.8614 | 1.8614 | 2.4861 | 1.1896 | 2.4933 | 2.4933 | 1.2615 | 1.2615 | 2.6467 | 2.6042 | 2.6467 | 2.6042 | B3 | 1.8614 | 1.8614 | 2.8012 | 2.7601 | 2.7601 | 1.4227 | 2.6721 | 2.6721 | 1.4227 | 1.2030 | 1.1980 | 3.0524 | 3.8866 | B4 | 1.8614 | 1.8614 | 2.8012 | 2.7601 | 2.7601 | 2.6721 | 1.4227 | 1.4227 | 2.6721 | 3.0524 | 3.8866 | 1.2030 | 1.1980 | H5 | 1.1896 | 2.4861 | 2.7601 | 2.7601 | 2.7422 | 2.0333 | 2.0333 | 3.3811 | 3.3811 | 3.7085 | 3.1066 | 3.7085 | 3.1066 | H6 | 2.4861 | 1.1896 | 2.7601 | 2.7601 | 2.7422 | 3.3811 | 3.3811 | 2.0333 | 2.0333 | 3.7085 | 3.1066 | 3.7085 | 3.1066 | H7 | 1.2615 | 2.4933 | 1.4227 | 2.6721 | 2.0333 | 3.3811 | 1.8264 | 3.2277 | 2.6612 | 1.9446 | 2.0788 | 2.9855 | 3.6380 | H8 | 1.2615 | 2.4933 | 2.6721 | 1.4227 | 2.0333 | 3.3811 | 1.8264 | 2.6612 | 3.2277 | 2.9855 | 3.6380 | 1.9446 | 2.0788 | H9 | 2.4933 | 1.2615 | 2.6721 | 1.4227 | 3.3811 | 2.0333 | 3.2277 | 2.6612 | 1.8264 | 2.9855 | 3.6380 | 1.9446 | 2.0788 | H10 | 2.4933 | 1.2615 | 1.4227 | 2.6721 | 3.3811 | 2.0333 | 2.6612 | 3.2277 | 1.8264 | 1.9446 | 2.0788 | 2.9855 | 3.6380 | H11 | 2.6467 | 2.6467 | 1.2030 | 3.0524 | 3.7085 | 3.7085 | 1.9446 | 2.9855 | 2.9855 | 1.9446 | 2.0752 | 2.8095 | 4.2447 | H12 | 2.6042 | 2.6042 | 1.1980 | 3.8866 | 3.1066 | 3.1066 | 2.0788 | 3.6380 | 3.6380 | 2.0788 | 2.0752 | 4.2447 | 4.8803 | H13 | 2.6467 | 2.6467 | 3.0524 | 1.2030 | 3.7085 | 3.7085 | 2.9855 | 1.9446 | 1.9446 | 2.9855 | 2.8095 | 4.2447 | 2.0752 | H14 | 2.6042 | 2.6042 | 3.8866 | 1.1980 | 3.1066 | 3.1066 | 3.6380 | 2.0788 | 2.0788 | 3.6380 | 4.2447 | 4.8803 | 2.0752 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | B2 | B3 | 62.172 | B1 | B2 | B4 | 62.172 | |
| B1 | B2 | H6 | 114.969 | B1 | B2 | H9 | 111.465 | |
| B1 | B2 | H10 | 111.465 | B1 | B3 | B2 | 55.657 | |
| B1 | B3 | H7 | 42.619 | B1 | B3 | H10 | 97.893 | |
| B1 | B3 | H11 | 117.859 | B1 | B3 | H12 | 114.957 | |
| B1 | B4 | B2 | 55.657 | B1 | B4 | H8 | 42.619 | |
| B1 | B4 | H9 | 97.893 | B1 | B4 | H13 | 117.859 | |
| B1 | B4 | H14 | 114.957 | B1 | H7 | B3 | 87.593 | |
| B1 | H8 | B4 | 87.593 | B2 | B1 | B3 | 62.172 | |
| B2 | B1 | B4 | 62.172 | B2 | B1 | H5 | 114.969 | |
| B2 | B1 | H7 | 111.465 | B2 | B1 | H8 | 111.465 | |
| B2 | B3 | H7 | 97.893 | B2 | B3 | H10 | 42.619 | |
| B2 | B3 | H11 | 117.859 | B2 | B3 | H12 | 114.957 | |
| B2 | B4 | H8 | 97.893 | B2 | B4 | H9 | 42.619 | |
| B2 | B4 | H13 | 117.859 | B2 | B4 | H14 | 114.957 | |
| B2 | H9 | B4 | 87.593 | B2 | H10 | B3 | 87.593 | |
| B3 | B1 | B4 | 97.601 | B3 | B1 | H5 | 128.194 | |
| B3 | B1 | H7 | 49.787 | B3 | B1 | H8 | 116.341 | |
| B3 | B2 | B4 | 97.601 | B3 | B2 | H6 | 128.194 | |
| B3 | B2 | H9 | 116.341 | B3 | B2 | H10 | 49.787 | |
| B4 | B1 | H5 | 128.194 | B4 | B1 | H7 | 116.341 | |
| B4 | B1 | H8 | 49.787 | B4 | B2 | H6 | 128.194 | |
| B4 | B2 | H9 | 49.787 | B4 | B2 | H10 | 116.341 | |
| H5 | B1 | H7 | 112.069 | H5 | B1 | H8 | 112.069 | |
| H6 | B2 | H9 | 112.069 | H6 | B2 | H10 | 112.069 | |
| H7 | B1 | H8 | 92.754 | H7 | B3 | H10 | 138.533 | |
| H7 | B3 | H11 | 95.196 | H7 | B3 | H12 | 104.644 | |
| H8 | B4 | H9 | 138.533 | H8 | B4 | H13 | 95.196 | |
| H8 | B4 | H14 | 104.644 | H9 | B2 | H10 | 92.754 | |
| H9 | B4 | H13 | 95.196 | H9 | B4 | H14 | 104.644 | |
| H10 | B3 | H11 | 95.196 | H10 | B3 | H12 | 104.644 | |
| H11 | B3 | H12 | 119.605 | H13 | B4 | H14 | 119.605 |