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 | -105.238654 |
Energy at 298.15K | -105.249711 |
HF Energy | -105.074149 |
Nuclear repulsion energy | 104.529061 |
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 | 2744 | 2620 | 75.26 | |||
2 | A1 | 2722 | 2599 | 31.06 | |||
3 | A1 | 2632 | 2513 | 44.06 | |||
4 | A1 | 2262 | 2160 | 12.83 | |||
5 | A1 | 1590 | 1518 | 7.89 | |||
6 | A1 | 1198 | 1144 | 10.08 | |||
7 | A1 | 1011 | 966 | 4.77 | |||
8 | A1 | 864 | 825 | 0.03 | |||
9 | A1 | 808 | 771 | 1.18 | |||
10 | A1 | 682 | 651 | 0.01 | |||
11 | A1 | 573 | 547 | 0.09 | |||
12 | A1 | 218 | 208 | 7.92 | |||
13 | A2 | 2295 | 2192 | 0.00 | |||
14 | A2 | 1486 | 1419 | 0.00 | |||
15 | A2 | 1094 | 1045 | 0.00 | |||
16 | A2 | 1049 | 1002 | 0.00 | |||
17 | A2 | 922 | 881 | 0.00 | |||
18 | A2 | 688 | 657 | 0.00 | |||
19 | A2 | 419 | 400 | 0.00 | |||
20 | B1 | 2736 | 2613 | 26.89 | |||
21 | B1 | 2265 | 2163 | 13.62 | |||
22 | B1 | 1547 | 1478 | 45.51 | |||
23 | B1 | 1111 | 1061 | 18.11 | |||
24 | B1 | 1025 | 979 | 58.91 | |||
25 | B1 | 926 | 885 | 14.63 | |||
26 | B1 | 767 | 733 | 1.31 | |||
27 | B1 | 580 | 554 | 19.56 | |||
28 | B2 | 2723 | 2601 | 67.32 | |||
29 | B2 | 2628 | 2510 | 74.26 | |||
30 | B2 | 2282 | 2179 | 121.19 | |||
31 | B2 | 1346 | 1285 | 5.64 | |||
32 | B2 | 1182 | 1128 | 37.78 | |||
33 | B2 | 953 | 910 | 18.39 | |||
34 | B2 | 893 | 853 | 30.03 | |||
35 | B2 | 491 | 469 | 9.99 | |||
36 | B2 | 361 | 344 | 2.16 |
A | B | C |
---|---|---|
0.37074 | 0.20816 | 0.18760 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.862 | 0.000 | -0.466 |
B2 | 0.862 | 0.000 | -0.466 |
B3 | 0.000 | 1.403 | 0.392 |
B4 | 0.000 | -1.403 | 0.392 |
H5 | -1.371 | 0.000 | -1.531 |
H6 | 1.371 | 0.000 | -1.531 |
H7 | -1.319 | 0.914 | 0.261 |
H8 | -1.319 | -0.914 | 0.261 |
H9 | 1.319 | -0.914 | 0.261 |
H10 | 1.319 | 0.914 | 0.261 |
H11 | 0.000 | 1.424 | 1.584 |
H12 | 0.000 | 2.427 | -0.206 |
H13 | 0.000 | -1.424 | 1.584 |
H14 | 0.000 | -2.427 | -0.206 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7247 | 1.8572 | 1.8572 | 1.1799 | 2.4738 | 1.2543 | 1.2543 | 2.4744 | 2.4744 | 2.6408 | 2.5892 | 2.6408 | 2.5892 | B2 | 1.7247 | 1.8572 | 1.8572 | 2.4738 | 1.1799 | 2.4744 | 2.4744 | 1.2543 | 1.2543 | 2.6408 | 2.5892 | 2.6408 | 2.5892 | B3 | 1.8572 | 1.8572 | 2.8062 | 2.7470 | 2.7470 | 1.4125 | 2.6697 | 2.6697 | 1.4125 | 1.1914 | 1.1864 | 3.0683 | 3.8771 | B4 | 1.8572 | 1.8572 | 2.8062 | 2.7470 | 2.7470 | 2.6697 | 1.4125 | 1.4125 | 2.6697 | 3.0683 | 3.8771 | 1.1914 | 1.1864 | H5 | 1.1799 | 2.4738 | 2.7470 | 2.7470 | 2.7411 | 2.0127 | 2.0127 | 3.3587 | 3.3587 | 3.6889 | 3.0864 | 3.6889 | 3.0864 | H6 | 2.4738 | 1.1799 | 2.7470 | 2.7470 | 2.7411 | 3.3587 | 3.3587 | 2.0127 | 2.0127 | 3.6889 | 3.0864 | 3.6889 | 3.0864 | H7 | 1.2543 | 2.4744 | 1.4125 | 2.6697 | 2.0127 | 3.3587 | 1.8287 | 3.2095 | 2.6376 | 1.9360 | 2.0609 | 2.9930 | 3.6229 | H8 | 1.2543 | 2.4744 | 2.6697 | 1.4125 | 2.0127 | 3.3587 | 1.8287 | 2.6376 | 3.2095 | 2.9930 | 3.6229 | 1.9360 | 2.0609 | H9 | 2.4744 | 1.2543 | 2.6697 | 1.4125 | 3.3587 | 2.0127 | 3.2095 | 2.6376 | 1.8287 | 2.9930 | 3.6229 | 1.9360 | 2.0609 | H10 | 2.4744 | 1.2543 | 1.4125 | 2.6697 | 3.3587 | 2.0127 | 2.6376 | 3.2095 | 1.8287 | 1.9360 | 2.0609 | 2.9930 | 3.6229 | H11 | 2.6408 | 2.6408 | 1.1914 | 3.0683 | 3.6889 | 3.6889 | 1.9360 | 2.9930 | 2.9930 | 1.9360 | 2.0517 | 2.8489 | 4.2474 | H12 | 2.5892 | 2.5892 | 1.1864 | 3.8771 | 3.0864 | 3.0864 | 2.0609 | 3.6229 | 3.6229 | 2.0609 | 2.0517 | 4.2474 | 4.8549 | H13 | 2.6408 | 2.6408 | 3.0683 | 1.1914 | 3.6889 | 3.6889 | 2.9930 | 1.9360 | 1.9360 | 2.9930 | 2.8489 | 4.2474 | 2.0517 | H14 | 2.5892 | 2.5892 | 3.8771 | 1.1864 | 3.0864 | 3.0864 | 3.6229 | 2.0609 | 2.0609 | 3.6229 | 4.2474 | 4.8549 | 2.0517 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.333 | B1 | B2 | B4 | 62.333 | |
B1 | B2 | H6 | 115.511 | B1 | B2 | H9 | 111.339 | |
B1 | B2 | H10 | 111.339 | B1 | B3 | B2 | 55.333 | |
B1 | B3 | H7 | 42.454 | B1 | B3 | H10 | 97.424 | |
B1 | B3 | H11 | 118.402 | B1 | B3 | H12 | 114.780 | |
B1 | B4 | B2 | 55.333 | B1 | B4 | H8 | 42.454 | |
B1 | B4 | H9 | 97.424 | B1 | B4 | H13 | 118.402 | |
B1 | B4 | H14 | 114.780 | B1 | H7 | B3 | 88.069 | |
B1 | H8 | B4 | 88.069 | B2 | B1 | B3 | 62.333 | |
B2 | B1 | B4 | 62.333 | B2 | B1 | H5 | 115.511 | |
B2 | B1 | H7 | 111.339 | B2 | B1 | H8 | 111.339 | |
B2 | B3 | H7 | 97.424 | B2 | B3 | H10 | 42.454 | |
B2 | B3 | H11 | 118.402 | B2 | B3 | H12 | 114.780 | |
B2 | B4 | H8 | 97.424 | B2 | B4 | H9 | 42.454 | |
B2 | B4 | H13 | 118.402 | B2 | B4 | H14 | 114.780 | |
B2 | H9 | B4 | 88.069 | B2 | H10 | B3 | 88.069 | |
B3 | B1 | B4 | 98.137 | B3 | B1 | H5 | 128.106 | |
B3 | B1 | H7 | 49.476 | B3 | B1 | H8 | 116.851 | |
B3 | B2 | B4 | 98.137 | B3 | B2 | H6 | 128.106 | |
B3 | B2 | H9 | 116.851 | B3 | B2 | H10 | 49.476 | |
B4 | B1 | H5 | 128.106 | B4 | B1 | H7 | 116.851 | |
B4 | B1 | H8 | 49.476 | B4 | B2 | H6 | 128.106 | |
B4 | B2 | H9 | 49.476 | B4 | B2 | H10 | 116.851 | |
H5 | B1 | H7 | 111.505 | H5 | B1 | H8 | 111.505 | |
H6 | B2 | H9 | 111.505 | H6 | B2 | H10 | 111.505 | |
H7 | B1 | H8 | 93.598 | H7 | B3 | H10 | 138.015 | |
H7 | B3 | H11 | 95.681 | H7 | B3 | H12 | 104.592 | |
H8 | B4 | H9 | 138.015 | H8 | B4 | H13 | 95.681 | |
H8 | B4 | H14 | 104.592 | H9 | B2 | H10 | 93.598 | |
H9 | B4 | H13 | 95.681 | H9 | B4 | H14 | 104.592 | |
H10 | B3 | H11 | 95.681 | H10 | B3 | H12 | 104.592 | |
H11 | B3 | H12 | 119.271 | H13 | B4 | H14 | 119.271 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.160 | |||
2 | B | -0.160 | |||
3 | B | -0.112 | |||
4 | B | -0.112 | |||
5 | H | 0.000 | |||
6 | H | 0.000 | |||
7 | H | 0.148 | |||
8 | H | 0.148 | |||
9 | H | 0.148 | |||
10 | H | 0.148 | |||
11 | H | -0.009 | |||
12 | H | -0.015 | |||
13 | H | -0.009 | |||
14 | H | -0.015 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.527 | 0.527 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.734 | 0.000 | 0.000 |
y | 0.000 | 9.184 | 0.000 |
z | 0.000 | 0.000 | 7.607 |
<r2> | 90.616 |
---|---|
(<r2>)1/2 | 9.519 |