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 | -105.228414 |
Energy at 298.15K | -105.239481 |
HF Energy | -105.069544 |
Nuclear repulsion energy | 104.497451 |
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 | 2707 | 2707 | 103.46 | |||
2 | A1 | 2687 | 2687 | 31.14 | |||
3 | A1 | 2599 | 2599 | 49.33 | |||
4 | A1 | 2247 | 2247 | 13.66 | |||
5 | A1 | 1573 | 1573 | 10.02 | |||
6 | A1 | 1188 | 1188 | 9.81 | |||
7 | A1 | 1024 | 1024 | 3.92 | |||
8 | A1 | 866 | 866 | 0.00 | |||
9 | A1 | 813 | 813 | 0.92 | |||
10 | A1 | 689 | 689 | 0.01 | |||
11 | A1 | 573 | 573 | 0.04 | |||
12 | A1 | 223 | 223 | 7.37 | |||
13 | A2 | 2281 | 2281 | 0.00 | |||
14 | A2 | 1462 | 1462 | 0.00 | |||
15 | A2 | 1102 | 1102 | 0.00 | |||
16 | A2 | 1043 | 1043 | 0.00 | |||
17 | A2 | 926 | 926 | 0.00 | |||
18 | A2 | 687 | 687 | 0.00 | |||
19 | A2 | 418 | 418 | 0.00 | |||
20 | B1 | 2697 | 2697 | 32.55 | |||
21 | B1 | 2250 | 2250 | 14.16 | |||
22 | B1 | 1525 | 1525 | 43.83 | |||
23 | B1 | 1121 | 1121 | 11.15 | |||
24 | B1 | 1033 | 1033 | 46.80 | |||
25 | B1 | 931 | 931 | 12.00 | |||
26 | B1 | 771 | 771 | 0.78 | |||
27 | B1 | 578 | 578 | 20.67 | |||
28 | B2 | 2689 | 2689 | 78.46 | |||
29 | B2 | 2595 | 2595 | 77.76 | |||
30 | B2 | 2268 | 2268 | 123.87 | |||
31 | B2 | 1327 | 1327 | 4.14 | |||
32 | B2 | 1171 | 1171 | 37.83 | |||
33 | B2 | 952 | 952 | 18.17 | |||
34 | B2 | 886 | 886 | 35.41 | |||
35 | B2 | 494 | 494 | 10.44 | |||
36 | B2 | 363 | 363 | 1.88 |
A | B | C |
---|---|---|
0.37220 | 0.20808 | 0.18725 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.860 | 0.000 | -0.462 |
B2 | 0.860 | 0.000 | -0.462 |
B3 | 0.000 | 1.405 | 0.389 |
B4 | 0.000 | -1.405 | 0.389 |
H5 | -1.368 | 0.000 | -1.530 |
H6 | 1.368 | 0.000 | -1.530 |
H7 | -1.325 | 0.914 | 0.264 |
H8 | -1.325 | -0.914 | 0.264 |
H9 | 1.325 | -0.914 | 0.264 |
H10 | 1.325 | 0.914 | 0.264 |
H11 | 0.000 | 1.439 | 1.581 |
H12 | 0.000 | 2.426 | -0.217 |
H13 | 0.000 | -1.439 | 1.581 |
H14 | 0.000 | -2.426 | -0.217 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7209 | 1.8542 | 1.8542 | 1.1823 | 2.4708 | 1.2563 | 1.2563 | 2.4778 | 2.4778 | 2.6427 | 2.5859 | 2.6427 | 2.5859 | B2 | 1.7209 | 1.8542 | 1.8542 | 2.4708 | 1.1823 | 2.4778 | 2.4778 | 1.2563 | 1.2563 | 2.6427 | 2.5859 | 2.6427 | 2.5859 | B3 | 1.8542 | 1.8542 | 2.8100 | 2.7433 | 2.7433 | 1.4186 | 2.6741 | 2.6741 | 1.4186 | 1.1926 | 1.1876 | 3.0837 | 3.8789 | B4 | 1.8542 | 1.8542 | 2.8100 | 2.7433 | 2.7433 | 2.6741 | 1.4186 | 1.4186 | 2.6741 | 3.0837 | 3.8789 | 1.1926 | 1.1876 | H5 | 1.1823 | 2.4708 | 2.7433 | 2.7433 | 2.7351 | 2.0137 | 2.0137 | 3.3621 | 3.3621 | 3.6902 | 3.0790 | 3.6902 | 3.0790 | H6 | 2.4708 | 1.1823 | 2.7433 | 2.7433 | 2.7351 | 3.3621 | 3.3621 | 2.0137 | 2.0137 | 3.6902 | 3.0790 | 3.6902 | 3.0790 | H7 | 1.2563 | 2.4778 | 1.4186 | 2.6741 | 2.0137 | 3.3621 | 1.8287 | 3.2199 | 2.6503 | 1.9406 | 2.0672 | 3.0048 | 3.6259 | H8 | 1.2563 | 2.4778 | 2.6741 | 1.4186 | 2.0137 | 3.3621 | 1.8287 | 2.6503 | 3.2199 | 3.0048 | 3.6259 | 1.9406 | 2.0672 | H9 | 2.4778 | 1.2563 | 2.6741 | 1.4186 | 3.3621 | 2.0137 | 3.2199 | 2.6503 | 1.8287 | 3.0048 | 3.6259 | 1.9406 | 2.0672 | H10 | 2.4778 | 1.2563 | 1.4186 | 2.6741 | 3.3621 | 2.0137 | 2.6503 | 3.2199 | 1.8287 | 1.9406 | 2.0672 | 3.0048 | 3.6259 | H11 | 2.6427 | 2.6427 | 1.1926 | 3.0837 | 3.6902 | 3.6902 | 1.9406 | 3.0048 | 3.0048 | 1.9406 | 2.0514 | 2.8780 | 4.2631 | H12 | 2.5859 | 2.5859 | 1.1876 | 3.8789 | 3.0790 | 3.0790 | 2.0672 | 3.6259 | 3.6259 | 2.0672 | 2.0514 | 4.2631 | 4.8526 | H13 | 2.6427 | 2.6427 | 3.0837 | 1.1926 | 3.6902 | 3.6902 | 3.0048 | 1.9406 | 1.9406 | 3.0048 | 2.8780 | 4.2631 | 2.0514 | H14 | 2.5859 | 2.5859 | 3.8789 | 1.1876 | 3.0790 | 3.0790 | 3.6259 | 2.0672 | 2.0672 | 3.6259 | 4.2631 | 4.8526 | 2.0514 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.350 | B1 | B2 | B4 | 62.350 | |
B1 | B2 | H6 | 115.397 | B1 | B2 | H9 | 111.707 | |
B1 | B2 | H10 | 111.707 | B1 | B3 | B2 | 55.299 | |
B1 | B3 | H7 | 42.606 | B1 | B3 | H10 | 97.525 | |
B1 | B3 | H11 | 118.695 | B1 | B3 | H12 | 114.679 | |
B1 | B4 | B2 | 55.299 | B1 | B4 | H8 | 42.606 | |
B1 | B4 | H9 | 97.525 | B1 | B4 | H13 | 118.695 | |
B1 | B4 | H14 | 114.679 | B1 | H7 | B3 | 87.543 | |
B1 | H8 | B4 | 87.543 | B2 | B1 | B3 | 62.350 | |
B2 | B1 | B4 | 62.350 | B2 | B1 | H5 | 115.397 | |
B2 | B1 | H7 | 111.707 | B2 | B1 | H8 | 111.707 | |
B2 | B3 | H7 | 97.525 | B2 | B3 | H10 | 42.606 | |
B2 | B3 | H11 | 118.695 | B2 | B3 | H12 | 114.679 | |
B2 | B4 | H8 | 97.525 | B2 | B4 | H9 | 42.606 | |
B2 | B4 | H13 | 118.695 | B2 | B4 | H14 | 114.679 | |
B2 | H9 | B4 | 87.543 | B2 | H10 | B3 | 87.543 | |
B3 | B1 | B4 | 98.533 | B3 | B1 | H5 | 127.839 | |
B3 | B1 | H7 | 49.851 | B3 | B1 | H8 | 117.269 | |
B3 | B2 | B4 | 98.533 | B3 | B2 | H6 | 127.839 | |
B3 | B2 | H9 | 117.269 | B3 | B2 | H10 | 49.851 | |
B4 | B1 | H5 | 127.839 | B4 | B1 | H7 | 117.269 | |
B4 | B1 | H8 | 49.851 | B4 | B2 | H6 | 127.839 | |
B4 | B2 | H9 | 49.851 | B4 | B2 | H10 | 117.269 | |
H5 | B1 | H7 | 111.290 | H5 | B1 | H8 | 111.290 | |
H6 | B2 | H9 | 111.290 | H6 | B2 | H10 | 111.290 | |
H7 | B1 | H8 | 93.400 | H7 | B3 | H10 | 138.174 | |
H7 | B3 | H11 | 95.622 | H7 | B3 | H12 | 104.624 | |
H8 | B4 | H9 | 138.174 | H8 | B4 | H13 | 95.622 | |
H8 | B4 | H14 | 104.624 | H9 | B2 | H10 | 93.400 | |
H9 | B4 | H13 | 95.622 | H9 | B4 | H14 | 104.624 | |
H10 | B3 | H11 | 95.622 | H10 | B3 | H12 | 104.624 | |
H11 | B3 | H12 | 119.054 | H13 | B4 | H14 | 119.054 |