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 | -104.733715 |
Energy at 298.15K | -104.744671 |
HF Energy | -104.733715 |
Nuclear repulsion energy | 105.833860 |
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 | 2633 | 2607 | 44.70 | |||
2 | A1 | 2599 | 2574 | 24.21 | |||
3 | A1 | 2503 | 2479 | 39.37 | |||
4 | A1 | 2157 | 2136 | 0.25 | |||
5 | A1 | 1558 | 1543 | 2.30 | |||
6 | A1 | 1110 | 1100 | 2.19 | |||
7 | A1 | 954 | 945 | 4.65 | |||
8 | A1 | 850 | 842 | 8.71 | |||
9 | A1 | 786 | 779 | 0.18 | |||
10 | A1 | 654 | 648 | 2.51 | |||
11 | A1 | 621 | 615 | 2.34 | |||
12 | A1 | 202 | 201 | 10.63 | |||
13 | A2 | 2213 | 2192 | 0.00 | |||
14 | A2 | 1471 | 1457 | 0.00 | |||
15 | A2 | 1040 | 1030 | 0.00 | |||
16 | A2 | 967 | 958 | 0.00 | |||
17 | A2 | 908 | 899 | 0.00 | |||
18 | A2 | 720 | 713 | 0.00 | |||
19 | A2 | 406 | 402 | 0.00 | |||
20 | B1 | 2627 | 2601 | 21.83 | |||
21 | B1 | 2185 | 2164 | 16.84 | |||
22 | B1 | 1495 | 1480 | 11.68 | |||
23 | B1 | 1035 | 1025 | 4.84 | |||
24 | B1 | 972 | 963 | 17.42 | |||
25 | B1 | 885 | 877 | 11.73 | |||
26 | B1 | 705 | 698 | 5.51 | |||
27 | B1 | 603 | 598 | 6.84 | |||
28 | B2 | 2603 | 2578 | 70.40 | |||
29 | B2 | 2503 | 2479 | 47.14 | |||
30 | B2 | 2187 | 2166 | 36.29 | |||
31 | B2 | 1324 | 1312 | 7.58 | |||
32 | B2 | 1098 | 1087 | 10.01 | |||
33 | B2 | 885 | 877 | 15.62 | |||
34 | B2 | 840 | 831 | 0.74 | |||
35 | B2 | 628 | 622 | 5.54 | |||
36 | B2 | 330 | 327 | 2.54 |
A | B | C |
---|---|---|
0.37932 | 0.21750 | 0.19618 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.842 | 0.000 | -0.463 |
B2 | 0.842 | 0.000 | -0.463 |
B3 | 0.000 | 1.358 | 0.377 |
B4 | 0.000 | -1.358 | 0.377 |
H5 | -1.366 | 0.000 | -1.533 |
H6 | 1.366 | 0.000 | -1.533 |
H7 | -1.324 | 0.909 | 0.282 |
H8 | -1.324 | -0.909 | 0.282 |
H9 | 1.324 | -0.909 | 0.282 |
H10 | 1.324 | 0.909 | 0.282 |
H11 | 0.000 | 1.367 | 1.584 |
H12 | 0.000 | 2.416 | -0.187 |
H13 | 0.000 | -1.367 | 1.584 |
H14 | 0.000 | -2.416 | -0.187 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.6834 | 1.8052 | 1.8052 | 1.1924 | 2.4541 | 1.2705 | 1.2705 | 2.4642 | 2.4642 | 2.6010 | 2.5732 | 2.6010 | 2.5732 | B2 | 1.6834 | 1.8052 | 1.8052 | 2.4541 | 1.1924 | 2.4642 | 2.4642 | 1.2705 | 1.2705 | 2.6010 | 2.5732 | 2.6010 | 2.5732 | B3 | 1.8052 | 1.8052 | 2.7169 | 2.7133 | 2.7133 | 1.4015 | 2.6275 | 2.6275 | 1.4015 | 1.2068 | 1.1989 | 2.9807 | 3.8165 | B4 | 1.8052 | 1.8052 | 2.7169 | 2.7133 | 2.7133 | 2.6275 | 1.4015 | 1.4015 | 2.6275 | 2.9807 | 3.8165 | 1.2068 | 1.1989 | H5 | 1.1924 | 2.4541 | 2.7133 | 2.7133 | 2.7328 | 2.0311 | 2.0311 | 3.3709 | 3.3709 | 3.6678 | 3.0848 | 3.6678 | 3.0848 | H6 | 2.4541 | 1.1924 | 2.7133 | 2.7133 | 2.7328 | 3.3709 | 3.3709 | 2.0311 | 2.0311 | 3.6678 | 3.0848 | 3.6678 | 3.0848 | H7 | 1.2705 | 2.4642 | 1.4015 | 2.6275 | 2.0311 | 3.3709 | 1.8181 | 3.2123 | 2.6483 | 1.9122 | 2.0604 | 2.9373 | 3.6098 | H8 | 1.2705 | 2.4642 | 2.6275 | 1.4015 | 2.0311 | 3.3709 | 1.8181 | 2.6483 | 3.2123 | 2.9373 | 3.6098 | 1.9122 | 2.0604 | H9 | 2.4642 | 1.2705 | 2.6275 | 1.4015 | 3.3709 | 2.0311 | 3.2123 | 2.6483 | 1.8181 | 2.9373 | 3.6098 | 1.9122 | 2.0604 | H10 | 2.4642 | 1.2705 | 1.4015 | 2.6275 | 3.3709 | 2.0311 | 2.6483 | 3.2123 | 1.8181 | 1.9122 | 2.0604 | 2.9373 | 3.6098 | H11 | 2.6010 | 2.6010 | 1.2068 | 2.9807 | 3.6678 | 3.6678 | 1.9122 | 2.9373 | 2.9373 | 1.9122 | 2.0586 | 2.7341 | 4.1772 | H12 | 2.5732 | 2.5732 | 1.1989 | 3.8165 | 3.0848 | 3.0848 | 2.0604 | 3.6098 | 3.6098 | 2.0604 | 2.0586 | 4.1772 | 4.8321 | H13 | 2.6010 | 2.6010 | 2.9807 | 1.2068 | 3.6678 | 3.6678 | 2.9373 | 1.9122 | 1.9122 | 2.9373 | 2.7341 | 4.1772 | 2.0586 | H14 | 2.5732 | 2.5732 | 3.8165 | 1.1989 | 3.0848 | 3.0848 | 3.6098 | 2.0604 | 2.0604 | 3.6098 | 4.1772 | 4.8321 | 2.0586 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.208 | B1 | B2 | B4 | 62.208 | |
B1 | B2 | H6 | 116.106 | B1 | B2 | H9 | 112.316 | |
B1 | B2 | H10 | 112.316 | B1 | B3 | B2 | 55.584 | |
B1 | B3 | H7 | 44.505 | B1 | B3 | H10 | 99.663 | |
B1 | B3 | H11 | 118.067 | B1 | B3 | H12 | 116.415 | |
B1 | B4 | B2 | 55.584 | B1 | B4 | H8 | 44.505 | |
B1 | B4 | H9 | 99.663 | B1 | B4 | H13 | 118.067 | |
B1 | B4 | H14 | 116.415 | B1 | H7 | B3 | 84.850 | |
B1 | H8 | B4 | 84.850 | B2 | B1 | B3 | 62.208 | |
B2 | B1 | B4 | 62.208 | B2 | B1 | H5 | 116.106 | |
B2 | B1 | H7 | 112.316 | B2 | B1 | H8 | 112.316 | |
B2 | B3 | H7 | 99.663 | B2 | B3 | H10 | 44.505 | |
B2 | B3 | H11 | 118.067 | B2 | B3 | H12 | 116.415 | |
B2 | B4 | H8 | 99.663 | B2 | B4 | H9 | 44.505 | |
B2 | B4 | H13 | 118.067 | B2 | B4 | H14 | 116.415 | |
B2 | H9 | B4 | 84.850 | B2 | H10 | B3 | 84.850 | |
B3 | B1 | B4 | 97.615 | B3 | B1 | H5 | 128.524 | |
B3 | B1 | H7 | 50.645 | B3 | B1 | H8 | 116.277 | |
B3 | B2 | B4 | 97.615 | B3 | B2 | H6 | 128.524 | |
B3 | B2 | H9 | 116.277 | B3 | B2 | H10 | 50.645 | |
B4 | B1 | H5 | 128.524 | B4 | B1 | H7 | 116.277 | |
B4 | B1 | H8 | 50.645 | B4 | B2 | H6 | 128.524 | |
B4 | B2 | H9 | 50.645 | B4 | B2 | H10 | 116.277 | |
H5 | B1 | H7 | 111.069 | H5 | B1 | H8 | 111.069 | |
H6 | B2 | H9 | 111.069 | H6 | B2 | H10 | 111.069 | |
H7 | B1 | H8 | 91.368 | H7 | B3 | H10 | 141.747 | |
H7 | B3 | H11 | 94.002 | H7 | B3 | H12 | 104.542 | |
H8 | B4 | H9 | 141.747 | H8 | B4 | H13 | 94.002 | |
H8 | B4 | H14 | 104.542 | H9 | B2 | H10 | 91.368 | |
H9 | B4 | H13 | 94.002 | H9 | B4 | H14 | 104.542 | |
H10 | B3 | H11 | 94.002 | H10 | B3 | H12 | 104.542 | |
H11 | B3 | H12 | 117.679 | H13 | B4 | H14 | 117.679 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.474 | |||
2 | B | -0.474 | |||
3 | B | -0.652 | |||
4 | B | -0.652 | |||
5 | H | 0.181 | |||
6 | H | 0.181 | |||
7 | H | 0.291 | |||
8 | H | 0.291 | |||
9 | H | 0.291 | |||
10 | H | 0.291 | |||
11 | H | 0.198 | |||
12 | H | 0.165 | |||
13 | H | 0.198 | |||
14 | H | 0.165 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.530 | 0.530 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.670 | 0.000 | 0.000 |
y | 0.000 | 10.363 | 0.000 |
z | 0.000 | 0.000 | 8.787 |
<r2> | 88.811 |
---|---|
(<r2>)1/2 | 9.424 |