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 | -105.035815 |
Energy at 298.15K | -105.046932 |
HF Energy | -104.477303 |
Nuclear repulsion energy | 104.422979 |
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 | 2755 | 2605 | 72.36 | |||
2 | A1 | 2737 | 2588 | 26.58 | |||
3 | A1 | 2647 | 2503 | 37.65 | |||
4 | A1 | 2291 | 2166 | 15.87 | |||
5 | A1 | 1606 | 1518 | 10.47 | |||
6 | A1 | 1205 | 1139 | 11.38 | |||
7 | A1 | 1036 | 980 | 3.39 | |||
8 | A1 | 876 | 829 | 0.20 | |||
9 | A1 | 815 | 771 | 1.02 | |||
10 | A1 | 695 | 657 | 0.04 | |||
11 | A1 | 576 | 545 | 0.04 | |||
12 | A1 | 233 | 220 | 7.28 | |||
13 | A2 | 2322 | 2195 | 0.00 | |||
14 | A2 | 1505 | 1423 | 0.00 | |||
15 | A2 | 1110 | 1049 | 0.00 | |||
16 | A2 | 1059 | 1002 | 0.00 | |||
17 | A2 | 933 | 882 | 0.00 | |||
18 | A2 | 692 | 654 | 0.00 | |||
19 | A2 | 418 | 396 | 0.00 | |||
20 | B1 | 2746 | 2597 | 24.53 | |||
21 | B1 | 2287 | 2162 | 18.97 | |||
22 | B1 | 1565 | 1480 | 54.18 | |||
23 | B1 | 1132 | 1070 | 13.68 | |||
24 | B1 | 1046 | 989 | 67.79 | |||
25 | B1 | 935 | 884 | 14.29 | |||
26 | B1 | 784 | 741 | 0.52 | |||
27 | B1 | 592 | 560 | 22.47 | |||
28 | B2 | 2738 | 2588 | 57.39 | |||
29 | B2 | 2644 | 2499 | 71.73 | |||
30 | B2 | 2312 | 2186 | 128.05 | |||
31 | B2 | 1361 | 1287 | 2.34 | |||
32 | B2 | 1187 | 1123 | 43.55 | |||
33 | B2 | 965 | 912 | 15.91 | |||
34 | B2 | 895 | 847 | 36.48 | |||
35 | B2 | 472 | 446 | 11.60 | |||
36 | B2 | 361 | 341 | 2.43 |
A | B | C |
---|---|---|
0.36749 | 0.20834 | 0.18798 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.865 | 0.000 | -0.470 |
B2 | 0.865 | 0.000 | -0.470 |
B3 | 0.000 | 1.399 | 0.398 |
B4 | 0.000 | -1.399 | 0.398 |
H5 | -1.368 | 0.000 | -1.539 |
H6 | 1.368 | 0.000 | -1.539 |
H7 | -1.323 | 0.917 | 0.251 |
H8 | -1.323 | -0.917 | 0.251 |
H9 | 1.323 | -0.917 | 0.251 |
H10 | 1.323 | 0.917 | 0.251 |
H11 | 0.000 | 1.405 | 1.590 |
H12 | 0.000 | 2.429 | -0.194 |
H13 | 0.000 | -1.405 | 1.590 |
H14 | 0.000 | -2.429 | -0.194 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7309 | 1.8603 | 1.8603 | 1.1813 | 2.4762 | 1.2535 | 1.2535 | 2.4799 | 2.4799 | 2.6401 | 2.5932 | 2.6401 | 2.5932 | B2 | 1.7309 | 1.8603 | 1.8603 | 2.4762 | 1.1813 | 2.4799 | 2.4799 | 1.2535 | 1.2535 | 2.6401 | 2.5932 | 2.6401 | 2.5932 | B3 | 1.8603 | 1.8603 | 2.7981 | 2.7538 | 2.7538 | 1.4154 | 2.6713 | 2.6713 | 1.4154 | 1.1921 | 1.1879 | 3.0471 | 3.8734 | B4 | 1.8603 | 1.8603 | 2.7981 | 2.7538 | 2.7538 | 2.6713 | 1.4154 | 1.4154 | 2.6713 | 3.0471 | 3.8734 | 1.1921 | 1.1879 | H5 | 1.1813 | 2.4762 | 2.7538 | 2.7538 | 2.7363 | 2.0124 | 2.0124 | 3.3598 | 3.3598 | 3.6934 | 3.0954 | 3.6934 | 3.0954 | H6 | 2.4762 | 1.1813 | 2.7538 | 2.7538 | 2.7363 | 3.3598 | 3.3598 | 2.0124 | 2.0124 | 3.6934 | 3.0954 | 3.6934 | 3.0954 | H7 | 1.2535 | 2.4799 | 1.4154 | 2.6713 | 2.0124 | 3.3598 | 1.8343 | 3.2192 | 2.6454 | 1.9444 | 2.0574 | 2.9893 | 3.6254 | H8 | 1.2535 | 2.4799 | 2.6713 | 1.4154 | 2.0124 | 3.3598 | 1.8343 | 2.6454 | 3.2192 | 2.9893 | 3.6254 | 1.9444 | 2.0574 | H9 | 2.4799 | 1.2535 | 2.6713 | 1.4154 | 3.3598 | 2.0124 | 3.2192 | 2.6454 | 1.8343 | 2.9893 | 3.6254 | 1.9444 | 2.0574 | H10 | 2.4799 | 1.2535 | 1.4154 | 2.6713 | 3.3598 | 2.0124 | 2.6454 | 3.2192 | 1.8343 | 1.9444 | 2.0574 | 2.9893 | 3.6254 | H11 | 2.6401 | 2.6401 | 1.1921 | 3.0471 | 3.6934 | 3.6934 | 1.9444 | 2.9893 | 2.9893 | 1.9444 | 2.0570 | 2.8105 | 4.2289 | H12 | 2.5932 | 2.5932 | 1.1879 | 3.8734 | 3.0954 | 3.0954 | 2.0574 | 3.6254 | 3.6254 | 2.0574 | 2.0570 | 4.2289 | 4.8577 | H13 | 2.6401 | 2.6401 | 3.0471 | 1.1921 | 3.6934 | 3.6934 | 2.9893 | 1.9444 | 1.9444 | 2.9893 | 2.8105 | 4.2289 | 2.0570 | H14 | 2.5932 | 2.5932 | 3.8734 | 1.1879 | 3.0954 | 3.0954 | 3.6254 | 2.0574 | 2.0574 | 3.6254 | 4.2289 | 4.8577 | 2.0570 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.276 | B1 | B2 | B4 | 62.276 | |
B1 | B2 | H6 | 115.186 | B1 | B2 | H9 | 111.396 | |
B1 | B2 | H10 | 111.396 | B1 | B3 | B2 | 55.448 | |
B1 | B3 | H7 | 42.333 | B1 | B3 | H10 | 97.484 | |
B1 | B3 | H11 | 118.089 | B1 | B3 | H12 | 114.786 | |
B1 | B4 | B2 | 55.448 | B1 | B4 | H8 | 42.333 | |
B1 | B4 | H9 | 97.484 | B1 | B4 | H13 | 118.089 | |
B1 | B4 | H14 | 114.786 | B1 | H7 | B3 | 88.164 | |
B1 | H8 | B4 | 88.164 | B2 | B1 | B3 | 62.276 | |
B2 | B1 | B4 | 62.276 | B2 | B1 | H5 | 115.186 | |
B2 | B1 | H7 | 111.396 | B2 | B1 | H8 | 111.396 | |
B2 | B3 | H7 | 97.484 | B2 | B3 | H10 | 42.333 | |
B2 | B3 | H11 | 118.089 | B2 | B3 | H12 | 114.786 | |
B2 | B4 | H8 | 97.484 | B2 | B4 | H9 | 42.333 | |
B2 | B4 | H13 | 118.089 | B2 | B4 | H14 | 114.786 | |
B2 | H9 | B4 | 88.164 | B2 | H10 | B3 | 88.164 | |
B3 | B1 | B4 | 97.534 | B3 | B1 | H5 | 128.354 | |
B3 | B1 | H7 | 49.503 | B3 | B1 | H8 | 116.817 | |
B3 | B2 | B4 | 97.534 | B3 | B2 | H6 | 128.354 | |
B3 | B2 | H9 | 116.817 | B3 | B2 | H10 | 49.503 | |
B4 | B1 | H5 | 128.354 | B4 | B1 | H7 | 116.817 | |
B4 | B1 | H8 | 49.503 | B4 | B2 | H6 | 128.354 | |
B4 | B2 | H9 | 49.503 | B4 | B2 | H10 | 116.817 | |
H5 | B1 | H7 | 111.456 | H5 | B1 | H8 | 111.456 | |
H6 | B2 | H9 | 111.456 | H6 | B2 | H10 | 111.456 | |
H7 | B1 | H8 | 94.061 | H7 | B3 | H10 | 138.301 | |
H7 | B3 | H11 | 96.061 | H7 | B3 | H12 | 104.087 | |
H8 | B4 | H9 | 138.301 | H8 | B4 | H13 | 96.061 | |
H8 | B4 | H14 | 104.087 | H9 | B2 | H10 | 94.061 | |
H9 | B4 | H13 | 96.061 | H9 | B4 | H14 | 104.087 | |
H10 | B3 | H11 | 96.061 | H10 | B3 | H12 | 104.087 | |
H11 | B3 | H12 | 119.597 | H13 | B4 | H14 | 119.597 |