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 | -16.858943 |
Energy at 298.15K | -16.870155 |
HF Energy | -16.483790 |
Nuclear repulsion energy | 56.413501 |
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 | 2758 | 2628 | 139.67 | |||
2 | A1 | 2740 | 2611 | 24.56 | |||
3 | A1 | 2633 | 2509 | 53.85 | |||
4 | A1 | 2292 | 2184 | 22.35 | |||
5 | A1 | 1586 | 1511 | 13.35 | |||
6 | A1 | 1205 | 1148 | 10.83 | |||
7 | A1 | 1047 | 998 | 2.29 | |||
8 | A1 | 879 | 837 | 0.10 | |||
9 | A1 | 826 | 787 | 1.00 | |||
10 | A1 | 718 | 684 | 0.01 | |||
11 | A1 | 598 | 570 | 0.00 | |||
12 | A1 | 243 | 231 | 7.41 | |||
13 | A2 | 2338 | 2228 | 0.00 | |||
14 | A2 | 1494 | 1424 | 0.00 | |||
15 | A2 | 1125 | 1072 | 0.00 | |||
16 | A2 | 1054 | 1004 | 0.00 | |||
17 | A2 | 933 | 889 | 0.00 | |||
18 | A2 | 703 | 670 | 0.00 | |||
19 | A2 | 431 | 410 | 0.00 | |||
20 | B1 | 2749 | 2620 | 35.54 | |||
21 | B1 | 2292 | 2184 | 16.11 | |||
22 | B1 | 1548 | 1475 | 59.91 | |||
23 | B1 | 1136 | 1083 | 9.80 | |||
24 | B1 | 1045 | 995 | 51.32 | |||
25 | B1 | 936 | 892 | 16.46 | |||
26 | B1 | 782 | 745 | 0.04 | |||
27 | B1 | 597 | 569 | 24.88 | |||
28 | B2 | 2742 | 2613 | 90.80 | |||
29 | B2 | 2629 | 2505 | 90.82 | |||
30 | B2 | 2323 | 2213 | 149.80 | |||
31 | B2 | 1342 | 1279 | 1.75 | |||
32 | B2 | 1186 | 1130 | 45.98 | |||
33 | B2 | 966 | 920 | 13.06 | |||
34 | B2 | 887 | 845 | 44.76 | |||
35 | B2 | 521 | 496 | 11.92 | |||
36 | B2 | 373 | 355 | 3.64 |
A | B | C |
---|---|---|
0.36799 | 0.20914 | 0.18843 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.865 | 0.000 | -0.467 |
B2 | 0.865 | 0.000 | -0.467 |
B3 | 0.000 | 1.396 | 0.395 |
B4 | 0.000 | -1.396 | 0.395 |
H5 | -1.356 | 0.000 | -1.545 |
H6 | 1.356 | 0.000 | -1.545 |
H7 | -1.331 | 0.914 | 0.257 |
H8 | -1.331 | -0.914 | 0.257 |
H9 | 1.331 | -0.914 | 0.257 |
H10 | 1.331 | 0.914 | 0.257 |
H11 | 0.000 | 1.396 | 1.590 |
H12 | 0.000 | 2.430 | -0.196 |
H13 | 0.000 | -1.396 | 1.590 |
H14 | 0.000 | -2.430 | -0.196 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7310 | 1.8553 | 1.8553 | 1.1839 | 2.4688 | 1.2554 | 1.2554 | 2.4865 | 2.4865 | 2.6322 | 2.5935 | 2.6322 | 2.5935 | B2 | 1.7310 | 1.8553 | 1.8553 | 2.4688 | 1.1839 | 2.4865 | 2.4865 | 1.2554 | 1.2554 | 2.6322 | 2.5935 | 2.6322 | 2.5935 | B3 | 1.8553 | 1.8553 | 2.7929 | 2.7477 | 2.7477 | 1.4222 | 2.6695 | 2.6695 | 1.4222 | 1.1953 | 1.1904 | 3.0371 | 3.8716 | B4 | 1.8553 | 1.8553 | 2.7929 | 2.7477 | 2.7477 | 2.6695 | 1.4222 | 1.4222 | 2.6695 | 3.0371 | 3.8716 | 1.1953 | 1.1904 | H5 | 1.1839 | 2.4688 | 2.7477 | 2.7477 | 2.7113 | 2.0207 | 2.0207 | 3.3614 | 3.3614 | 3.6896 | 3.0920 | 3.6896 | 3.0920 | H6 | 2.4688 | 1.1839 | 2.7477 | 2.7477 | 2.7113 | 3.3614 | 3.3614 | 2.0207 | 2.0207 | 3.6896 | 3.0920 | 3.6896 | 3.0920 | H7 | 1.2554 | 2.4865 | 1.4222 | 2.6695 | 2.0207 | 3.3614 | 1.8273 | 3.2283 | 2.6613 | 1.9440 | 2.0676 | 2.9798 | 3.6270 | H8 | 1.2554 | 2.4865 | 2.6695 | 1.4222 | 2.0207 | 3.3614 | 1.8273 | 2.6613 | 3.2283 | 2.9798 | 3.6270 | 1.9440 | 2.0676 | H9 | 2.4865 | 1.2554 | 2.6695 | 1.4222 | 3.3614 | 2.0207 | 3.2283 | 2.6613 | 1.8273 | 2.9798 | 3.6270 | 1.9440 | 2.0676 | H10 | 2.4865 | 1.2554 | 1.4222 | 2.6695 | 3.3614 | 2.0207 | 2.6613 | 3.2283 | 1.8273 | 1.9440 | 2.0676 | 2.9798 | 3.6270 | H11 | 2.6322 | 2.6322 | 1.1953 | 3.0371 | 3.6896 | 3.6896 | 1.9440 | 2.9798 | 2.9798 | 1.9440 | 2.0641 | 2.7911 | 4.2219 | H12 | 2.5935 | 2.5935 | 1.1904 | 3.8716 | 3.0920 | 3.0920 | 2.0676 | 3.6270 | 3.6270 | 2.0676 | 2.0641 | 4.2219 | 4.8595 | H13 | 2.6322 | 2.6322 | 3.0371 | 1.1953 | 3.6896 | 3.6896 | 2.9798 | 1.9440 | 1.9440 | 2.9798 | 2.7911 | 4.2219 | 2.0641 | H14 | 2.5935 | 2.5935 | 3.8716 | 1.1904 | 3.0920 | 3.0920 | 3.6270 | 2.0676 | 2.0676 | 3.6270 | 4.2219 | 4.8595 | 2.0641 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.193 | B1 | B2 | B4 | 62.193 | |
B1 | B2 | H6 | 114.459 | B1 | B2 | H9 | 111.749 | |
B1 | B2 | H10 | 111.749 | B1 | B3 | B2 | 55.614 | |
B1 | B3 | H7 | 42.533 | B1 | B3 | H10 | 97.819 | |
B1 | B3 | H11 | 117.645 | B1 | B3 | H12 | 115.006 | |
B1 | B4 | B2 | 55.614 | B1 | B4 | H8 | 42.533 | |
B1 | B4 | H9 | 97.819 | B1 | B4 | H13 | 117.645 | |
B1 | B4 | H14 | 115.006 | B1 | H7 | B3 | 87.487 | |
B1 | H8 | B4 | 87.487 | B2 | B1 | B3 | 62.193 | |
B2 | B1 | B4 | 62.193 | B2 | B1 | H5 | 114.459 | |
B2 | B1 | H7 | 111.749 | B2 | B1 | H8 | 111.749 | |
B2 | B3 | H7 | 97.819 | B2 | B3 | H10 | 42.533 | |
B2 | B3 | H11 | 117.645 | B2 | B3 | H12 | 115.006 | |
B2 | B4 | H8 | 97.819 | B2 | B4 | H9 | 42.533 | |
B2 | B4 | H13 | 117.645 | B2 | B4 | H14 | 115.006 | |
B2 | H9 | B4 | 87.487 | B2 | H10 | B3 | 87.487 | |
B3 | B1 | B4 | 97.649 | B3 | B1 | H5 | 128.027 | |
B3 | B1 | H7 | 49.981 | B3 | B1 | H8 | 116.908 | |
B3 | B2 | B4 | 97.649 | B3 | B2 | H6 | 128.027 | |
B3 | B2 | H9 | 116.908 | B3 | B2 | H10 | 49.981 | |
B4 | B1 | H5 | 128.027 | B4 | B1 | H7 | 116.908 | |
B4 | B1 | H8 | 49.981 | B4 | B2 | H6 | 128.027 | |
B4 | B2 | H9 | 49.981 | B4 | B2 | H10 | 116.908 | |
H5 | B1 | H7 | 111.832 | H5 | B1 | H8 | 111.832 | |
H6 | B2 | H9 | 111.832 | H6 | B2 | H10 | 111.832 | |
H7 | B1 | H8 | 93.402 | H7 | B3 | H10 | 138.662 | |
H7 | B3 | H11 | 95.530 | H7 | B3 | H12 | 104.283 | |
H8 | B4 | H9 | 138.662 | H8 | B4 | H13 | 95.530 | |
H8 | B4 | H14 | 104.283 | H9 | B2 | H10 | 93.402 | |
H9 | B4 | H13 | 95.530 | H9 | B4 | H14 | 104.283 | |
H10 | B3 | H11 | 95.530 | H10 | B3 | H12 | 104.283 | |
H11 | B3 | H12 | 119.813 | H13 | B4 | H14 | 119.813 |