Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -16.695134 |
Energy at 298.15K | -16.706108 |
HF Energy | -16.421336 |
Nuclear repulsion energy | 55.258312 |
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 | 2684 | 2620 | 184.21 | |||
2 | A1 | 2669 | 2605 | 4.05 | |||
3 | A1 | 2553 | 2491 | 55.37 | |||
4 | A1 | 2192 | 2140 | 39.96 | |||
5 | A1 | 1509 | 1472 | 18.13 | |||
6 | A1 | 1158 | 1130 | 12.86 | |||
7 | A1 | 1038 | 1013 | 0.86 | |||
8 | A1 | 850 | 829 | 1.26 | |||
9 | A1 | 788 | 769 | 0.16 | |||
10 | A1 | 716 | 699 | 0.41 | |||
11 | A1 | 551 | 537 | 0.03 | |||
12 | A1 | 238 | 233 | 5.86 | |||
13 | A2 | 2231 | 2178 | 0.00 | |||
14 | A2 | 1421 | 1386 | 0.00 | |||
15 | A2 | 1105 | 1078 | 0.00 | |||
16 | A2 | 1029 | 1004 | 0.00 | |||
17 | A2 | 868 | 847 | 0.00 | |||
18 | A2 | 662 | 646 | 0.00 | |||
19 | A2 | 426 | 416 | 0.00 | |||
20 | B1 | 2669 | 2605 | 40.48 | |||
21 | B1 | 2183 | 2130 | 14.46 | |||
22 | B1 | 1475 | 1440 | 61.90 | |||
23 | B1 | 1121 | 1094 | 5.29 | |||
24 | B1 | 1022 | 998 | 52.22 | |||
25 | B1 | 911 | 890 | 23.87 | |||
26 | B1 | 771 | 753 | 0.88 | |||
27 | B1 | 564 | 550 | 34.39 | |||
28 | B2 | 2671 | 2607 | 88.65 | |||
29 | B2 | 2549 | 2488 | 93.93 | |||
30 | B2 | 2223 | 2170 | 201.97 | |||
31 | B2 | 1286 | 1255 | 0.84 | |||
32 | B2 | 1138 | 1110 | 51.63 | |||
33 | B2 | 948 | 925 | 9.15 | |||
34 | B2 | 836 | 816 | 82.23 | |||
35 | B2 | 439 | 429 | 13.43 | |||
36 | B2 | 327 | 319 | 0.34 |
A | B | C |
---|---|---|
0.35182 | 0.19840 | 0.17951 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.883 | 0.000 | -0.484 |
B2 | 0.883 | 0.000 | -0.484 |
B3 | 0.000 | 1.438 | 0.414 |
B4 | 0.000 | -1.438 | 0.414 |
H5 | -1.372 | 0.000 | -1.572 |
H6 | 1.372 | 0.000 | -1.572 |
H7 | -1.362 | 0.935 | 0.240 |
H8 | -1.362 | -0.935 | 0.240 |
H9 | 1.362 | -0.935 | 0.240 |
H10 | 1.362 | 0.935 | 0.240 |
H11 | 0.000 | 1.408 | 1.619 |
H12 | 0.000 | 2.481 | -0.180 |
H13 | 0.000 | -1.408 | 1.619 |
H14 | 0.000 | -2.481 | -0.180 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7656 | 1.9117 | 1.9117 | 1.1932 | 2.5034 | 1.2763 | 1.2763 | 2.5373 | 2.5373 | 2.6803 | 2.6513 | 2.6803 | 2.6513 | B2 | 1.7656 | 1.9117 | 1.9117 | 2.5034 | 1.1932 | 2.5373 | 2.5373 | 1.2763 | 1.2763 | 2.6803 | 2.6513 | 2.6803 | 2.6513 | B3 | 1.9117 | 1.9117 | 2.8766 | 2.8100 | 2.8100 | 1.4621 | 2.7422 | 2.7422 | 1.4621 | 1.2056 | 1.2005 | 3.0905 | 3.9645 | B4 | 1.9117 | 1.9117 | 2.8766 | 2.8100 | 2.8100 | 2.7422 | 1.4621 | 1.4621 | 2.7422 | 3.0905 | 3.9645 | 1.2056 | 1.2005 | H5 | 1.1932 | 2.5034 | 2.8100 | 2.8100 | 2.7432 | 2.0398 | 2.0398 | 3.4106 | 3.4106 | 3.7482 | 3.1587 | 3.7482 | 3.1587 | H6 | 2.5034 | 1.1932 | 2.8100 | 2.8100 | 2.7432 | 3.4106 | 3.4106 | 2.0398 | 2.0398 | 3.7482 | 3.1587 | 3.7482 | 3.1587 | H7 | 1.2763 | 2.5373 | 1.4621 | 2.7422 | 2.0398 | 3.4106 | 1.8709 | 3.3044 | 2.7238 | 1.9949 | 2.1027 | 3.0407 | 3.7022 | H8 | 1.2763 | 2.5373 | 2.7422 | 1.4621 | 2.0398 | 3.4106 | 1.8709 | 2.7238 | 3.3044 | 3.0407 | 3.7022 | 1.9949 | 2.1027 | H9 | 2.5373 | 1.2763 | 2.7422 | 1.4621 | 3.4106 | 2.0398 | 3.3044 | 2.7238 | 1.8709 | 3.0407 | 3.7022 | 1.9949 | 2.1027 | H10 | 2.5373 | 1.2763 | 1.4621 | 2.7422 | 3.4106 | 2.0398 | 2.7238 | 3.3044 | 1.8709 | 1.9949 | 2.1027 | 3.0407 | 3.7022 | H11 | 2.6803 | 2.6803 | 1.2056 | 3.0905 | 3.7482 | 3.7482 | 1.9949 | 3.0407 | 3.0407 | 1.9949 | 2.0955 | 2.8150 | 4.2851 | H12 | 2.6513 | 2.6513 | 1.2005 | 3.9645 | 3.1587 | 3.1587 | 2.1027 | 3.7022 | 3.7022 | 2.1027 | 2.0955 | 4.2851 | 4.9629 | H13 | 2.6803 | 2.6803 | 3.0905 | 1.2056 | 3.7482 | 3.7482 | 3.0407 | 1.9949 | 1.9949 | 3.0407 | 2.8150 | 4.2851 | 2.0955 | H14 | 2.6513 | 2.6513 | 3.9645 | 1.2005 | 3.1587 | 3.1587 | 3.7022 | 2.1027 | 2.1027 | 3.7022 | 4.2851 | 4.9629 | 2.0955 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.497 | B1 | B2 | B4 | 62.497 | |
B1 | B2 | H6 | 114.183 | B1 | B2 | H9 | 112.048 | |
B1 | B2 | H10 | 112.048 | B1 | B3 | B2 | 55.006 | |
B1 | B3 | H7 | 41.861 | B1 | B3 | H10 | 96.632 | |
B1 | B3 | H11 | 116.770 | B1 | B3 | H12 | 114.913 | |
B1 | B4 | B2 | 55.006 | B1 | B4 | H8 | 41.861 | |
B1 | B4 | H9 | 96.632 | B1 | B4 | H13 | 116.770 | |
B1 | B4 | H14 | 114.913 | B1 | H7 | B3 | 88.276 | |
B1 | H8 | B4 | 88.276 | B2 | B1 | B3 | 62.497 | |
B2 | B1 | B4 | 62.497 | B2 | B1 | H5 | 114.183 | |
B2 | B1 | H7 | 112.048 | B2 | B1 | H8 | 112.048 | |
B2 | B3 | H7 | 96.632 | B2 | B3 | H10 | 41.861 | |
B2 | B3 | H11 | 116.770 | B2 | B3 | H12 | 114.913 | |
B2 | B4 | H8 | 96.632 | B2 | B4 | H9 | 41.861 | |
B2 | B4 | H13 | 116.770 | B2 | B4 | H14 | 114.913 | |
B2 | H9 | B4 | 88.276 | B2 | H10 | B3 | 88.276 | |
B3 | B1 | B4 | 97.593 | B3 | B1 | H5 | 128.150 | |
B3 | B1 | H7 | 49.863 | B3 | B1 | H8 | 117.274 | |
B3 | B2 | B4 | 97.593 | B3 | B2 | H6 | 128.150 | |
B3 | B2 | H9 | 117.274 | B3 | B2 | H10 | 49.863 | |
B4 | B1 | H5 | 128.150 | B4 | B1 | H7 | 117.274 | |
B4 | B1 | H8 | 49.863 | B4 | B2 | H6 | 128.150 | |
B4 | B2 | H9 | 49.863 | B4 | B2 | H10 | 117.274 | |
H5 | B1 | H7 | 111.334 | H5 | B1 | H8 | 111.334 | |
H6 | B2 | H9 | 111.334 | H6 | B2 | H10 | 111.334 | |
H7 | B1 | H8 | 94.265 | H7 | B3 | H10 | 137.319 | |
H7 | B3 | H11 | 96.323 | H7 | B3 | H12 | 103.885 | |
H8 | B4 | H9 | 137.319 | H8 | B4 | H13 | 96.323 | |
H8 | B4 | H14 | 103.885 | H9 | B2 | H10 | 94.265 | |
H9 | B4 | H13 | 96.323 | H9 | B4 | H14 | 103.885 | |
H10 | B3 | H11 | 96.323 | H10 | B3 | H12 | 103.885 | |
H11 | B3 | H12 | 121.130 | H13 | B4 | H14 | 121.130 |