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 | -105.018156 |
Energy at 298.15K | -105.029297 |
HF Energy | -104.492850 |
Nuclear repulsion energy | 104.422285 |
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 | 2601 | 96.84 | |||
2 | A1 | 2722 | 2581 | 37.52 | |||
3 | A1 | 2631 | 2494 | 47.15 | |||
4 | A1 | 2297 | 2177 | 19.50 | |||
5 | A1 | 1608 | 1524 | 11.44 | |||
6 | A1 | 1209 | 1146 | 13.49 | |||
7 | A1 | 1052 | 997 | 1.91 | |||
8 | A1 | 878 | 833 | 0.41 | |||
9 | A1 | 819 | 776 | 0.97 | |||
10 | A1 | 703 | 667 | 0.13 | |||
11 | A1 | 571 | 542 | 0.00 | |||
12 | A1 | 236 | 224 | 7.01 | |||
13 | A2 | 2328 | 2207 | 0.00 | |||
14 | A2 | 1516 | 1438 | 0.00 | |||
15 | A2 | 1122 | 1064 | 0.00 | |||
16 | A2 | 1055 | 1001 | 0.00 | |||
17 | A2 | 936 | 888 | 0.00 | |||
18 | A2 | 688 | 652 | 0.00 | |||
19 | A2 | 422 | 400 | 0.00 | |||
20 | B1 | 2734 | 2592 | 32.55 | |||
21 | B1 | 2292 | 2173 | 18.32 | |||
22 | B1 | 1574 | 1492 | 60.00 | |||
23 | B1 | 1142 | 1083 | 12.21 | |||
24 | B1 | 1041 | 987 | 67.09 | |||
25 | B1 | 940 | 891 | 14.44 | |||
26 | B1 | 787 | 746 | 0.30 | |||
27 | B1 | 587 | 557 | 22.48 | |||
28 | B2 | 2723 | 2581 | 73.53 | |||
29 | B2 | 2627 | 2491 | 82.57 | |||
30 | B2 | 2319 | 2198 | 139.58 | |||
31 | B2 | 1366 | 1295 | 2.43 | |||
32 | B2 | 1190 | 1128 | 51.33 | |||
33 | B2 | 976 | 925 | 20.17 | |||
34 | B2 | 899 | 852 | 41.90 | |||
35 | B2 | 461 | 437 | 14.25 | |||
36 | B2 | 359 | 340 | 1.63 |
A | B | C |
---|---|---|
0.36859 | 0.20776 | 0.18774 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.863 | 0.000 | -0.469 |
B2 | 0.863 | 0.000 | -0.469 |
B3 | 0.000 | 1.402 | 0.398 |
B4 | 0.000 | -1.402 | 0.398 |
H5 | -1.365 | 0.000 | -1.539 |
H6 | 1.365 | 0.000 | -1.539 |
H7 | -1.321 | 0.917 | 0.250 |
H8 | -1.321 | -0.917 | 0.250 |
H9 | 1.321 | -0.917 | 0.250 |
H10 | 1.321 | 0.917 | 0.250 |
H11 | 0.000 | 1.411 | 1.591 |
H12 | 0.000 | 2.431 | -0.197 |
H13 | 0.000 | -1.411 | 1.591 |
H14 | 0.000 | -2.431 | -0.197 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7264 | 1.8612 | 1.8612 | 1.1819 | 2.4719 | 1.2522 | 1.2522 | 2.4754 | 2.4754 | 2.6421 | 2.5939 | 2.6421 | 2.5939 | B2 | 1.7264 | 1.8612 | 1.8612 | 2.4719 | 1.1819 | 2.4754 | 2.4754 | 1.2522 | 1.2522 | 2.6421 | 2.5939 | 2.6421 | 2.5939 | B3 | 1.8612 | 1.8612 | 2.8042 | 2.7540 | 2.7540 | 1.4147 | 2.6731 | 2.6731 | 1.4147 | 1.1928 | 1.1883 | 3.0552 | 3.8788 | B4 | 1.8612 | 1.8612 | 2.8042 | 2.7540 | 2.7540 | 2.6731 | 1.4147 | 1.4147 | 2.6731 | 3.0552 | 3.8788 | 1.1928 | 1.1883 | H5 | 1.1819 | 2.4719 | 2.7540 | 2.7540 | 2.7303 | 2.0112 | 2.0112 | 3.3550 | 3.3550 | 3.6951 | 3.0944 | 3.6951 | 3.0944 | H6 | 2.4719 | 1.1819 | 2.7540 | 2.7540 | 2.7303 | 3.3550 | 3.3550 | 2.0112 | 2.0112 | 3.6951 | 3.0944 | 3.6951 | 3.0944 | H7 | 1.2522 | 2.4754 | 1.4147 | 2.6731 | 2.0112 | 3.3550 | 1.8345 | 3.2159 | 2.6413 | 1.9459 | 2.0577 | 2.9937 | 3.6267 | H8 | 1.2522 | 2.4754 | 2.6731 | 1.4147 | 2.0112 | 3.3550 | 1.8345 | 2.6413 | 3.2159 | 2.9937 | 3.6267 | 1.9459 | 2.0577 | H9 | 2.4754 | 1.2522 | 2.6731 | 1.4147 | 3.3550 | 2.0112 | 3.2159 | 2.6413 | 1.8345 | 2.9937 | 3.6267 | 1.9459 | 2.0577 | H10 | 2.4754 | 1.2522 | 1.4147 | 2.6731 | 3.3550 | 2.0112 | 2.6413 | 3.2159 | 1.8345 | 1.9459 | 2.0577 | 2.9937 | 3.6267 | H11 | 2.6421 | 2.6421 | 1.1928 | 3.0552 | 3.6951 | 3.6951 | 1.9459 | 2.9937 | 2.9937 | 1.9459 | 2.0583 | 2.8213 | 4.2370 | H12 | 2.5939 | 2.5939 | 1.1883 | 3.8788 | 3.0944 | 3.0944 | 2.0577 | 3.6267 | 3.6267 | 2.0577 | 2.0583 | 4.2370 | 4.8616 | H13 | 2.6421 | 2.6421 | 3.0552 | 1.1928 | 3.6951 | 3.6951 | 2.9937 | 1.9459 | 1.9459 | 2.9937 | 2.8213 | 4.2370 | 2.0583 | H14 | 2.5939 | 2.5939 | 3.8788 | 1.1883 | 3.0944 | 3.0944 | 3.6267 | 2.0577 | 2.0577 | 3.6267 | 4.2370 | 4.8616 | 2.0583 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.368 | B1 | B2 | B4 | 62.368 | |
B1 | B2 | H6 | 115.132 | B1 | B2 | H9 | 111.428 | |
B1 | B2 | H10 | 111.428 | B1 | B3 | B2 | 55.263 | |
B1 | B3 | H7 | 42.258 | B1 | B3 | H10 | 97.227 | |
B1 | B3 | H11 | 118.141 | B1 | B3 | H12 | 114.751 | |
B1 | B4 | B2 | 55.263 | B1 | B4 | H8 | 42.258 | |
B1 | B4 | H9 | 97.227 | B1 | B4 | H13 | 118.141 | |
B1 | B4 | H14 | 114.751 | B1 | H7 | B3 | 88.300 | |
B1 | H8 | B4 | 88.300 | B2 | B1 | B3 | 62.368 | |
B2 | B1 | B4 | 62.368 | B2 | B1 | H5 | 115.132 | |
B2 | B1 | H7 | 111.428 | B2 | B1 | H8 | 111.428 | |
B2 | B3 | H7 | 97.227 | B2 | B3 | H10 | 42.258 | |
B2 | B3 | H11 | 118.141 | B2 | B3 | H12 | 114.751 | |
B2 | B4 | H8 | 97.227 | B2 | B4 | H9 | 42.258 | |
B2 | B4 | H13 | 118.141 | B2 | B4 | H14 | 114.751 | |
B2 | H9 | B4 | 88.300 | B2 | H10 | B3 | 88.300 | |
B3 | B1 | B4 | 97.760 | B3 | B1 | H5 | 128.249 | |
B3 | B1 | H7 | 49.442 | B3 | B1 | H8 | 116.966 | |
B3 | B2 | B4 | 97.760 | B3 | B2 | H6 | 128.249 | |
B3 | B2 | H9 | 116.966 | B3 | B2 | H10 | 49.442 | |
B4 | B1 | H5 | 128.249 | B4 | B1 | H7 | 116.966 | |
B4 | B1 | H8 | 49.442 | B4 | B2 | H6 | 128.249 | |
B4 | B2 | H9 | 49.442 | B4 | B2 | H10 | 116.966 | |
H5 | B1 | H7 | 111.399 | H5 | B1 | H8 | 111.399 | |
H6 | B2 | H9 | 111.399 | H6 | B2 | H10 | 111.399 | |
H7 | B1 | H8 | 94.198 | H7 | B3 | H10 | 137.988 | |
H7 | B3 | H11 | 96.169 | H7 | B3 | H12 | 104.129 | |
H8 | B4 | H9 | 137.988 | H8 | B4 | H13 | 96.169 | |
H8 | B4 | H14 | 104.129 | H9 | B2 | H10 | 94.198 | |
H9 | B4 | H13 | 96.169 | H9 | B4 | H14 | 104.129 | |
H10 | B3 | H11 | 96.169 | H10 | B3 | H12 | 104.129 | |
H11 | B3 | H12 | 119.633 | H13 | B4 | H14 | 119.633 |