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 | -104.178012 |
Energy at 298.15K | -104.189153 |
HF Energy | -103.842301 |
Nuclear repulsion energy | 103.539858 |
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 | 2733 | 2657 | 60.09 | |||
2 | A1 | 2722 | 2647 | 12.28 | |||
3 | A1 | 2618 | 2546 | 29.11 | |||
4 | A1 | 2280 | 2216 | 22.48 | |||
5 | A1 | 1531 | 1488 | 11.33 | |||
6 | A1 | 1206 | 1173 | 9.57 | |||
7 | A1 | 1081 | 1051 | 0.98 | |||
8 | A1 | 858 | 834 | 0.50 | |||
9 | A1 | 819 | 796 | 0.00 | |||
10 | A1 | 748 | 727 | 0.91 | |||
11 | A1 | 581 | 565 | 0.00 | |||
12 | A1 | 263 | 256 | 5.42 | |||
13 | A2 | 2292 | 2229 | 0.00 | |||
14 | A2 | 1428 | 1389 | 0.00 | |||
15 | A2 | 1153 | 1121 | 0.00 | |||
16 | A2 | 1041 | 1012 | 0.00 | |||
17 | A2 | 916 | 890 | 0.00 | |||
18 | A2 | 650 | 632 | 0.00 | |||
19 | A2 | 442 | 430 | 0.00 | |||
20 | B1 | 2725 | 2650 | 19.86 | |||
21 | B1 | 2270 | 2207 | 20.28 | |||
22 | B1 | 1482 | 1441 | 40.06 | |||
23 | B1 | 1172 | 1139 | 3.90 | |||
24 | B1 | 1044 | 1015 | 40.65 | |||
25 | B1 | 947 | 921 | 28.28 | |||
26 | B1 | 784 | 763 | 0.04 | |||
27 | B1 | 570 | 554 | 35.99 | |||
28 | B2 | 2724 | 2649 | 47.59 | |||
29 | B2 | 2616 | 2543 | 53.03 | |||
30 | B2 | 2283 | 2220 | 138.45 | |||
31 | B2 | 1295 | 1259 | 5.45 | |||
32 | B2 | 1179 | 1147 | 33.82 | |||
33 | B2 | 939 | 913 | 4.96 | |||
34 | B2 | 856 | 832 | 63.33 | |||
35 | B2 | 471 | 458 | 11.65 | |||
36 | B2 | 352 | 342 | 0.64 |
A | B | C |
---|---|---|
0.35991 | 0.20487 | 0.18571 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.870 | 0.000 | -0.479 |
B2 | 0.870 | 0.000 | -0.479 |
B3 | 0.000 | 1.409 | 0.409 |
B4 | 0.000 | -1.409 | 0.409 |
H5 | -1.364 | 0.000 | -1.563 |
H6 | 1.364 | 0.000 | -1.563 |
H7 | -1.343 | 0.917 | 0.246 |
H8 | -1.343 | -0.917 | 0.246 |
H9 | 1.343 | -0.917 | 0.246 |
H10 | 1.343 | 0.917 | 0.246 |
H11 | 0.000 | 1.397 | 1.611 |
H12 | 0.000 | 2.447 | -0.189 |
H13 | 0.000 | -1.397 | 1.611 |
H14 | 0.000 | -2.447 | -0.189 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7392 | 1.8785 | 1.8785 | 1.1919 | 2.4827 | 1.2605 | 1.2605 | 2.5017 | 2.5017 | 2.6596 | 2.6129 | 2.6596 | 2.6129 | B2 | 1.7392 | 1.8785 | 1.8785 | 2.4827 | 1.1919 | 2.5017 | 2.5017 | 1.2605 | 1.2605 | 2.6596 | 2.6129 | 2.6596 | 2.6129 | B3 | 1.8785 | 1.8785 | 2.8182 | 2.7808 | 2.7808 | 1.4392 | 2.6903 | 2.6903 | 1.4392 | 1.2022 | 1.1976 | 3.0531 | 3.9020 | B4 | 1.8785 | 1.8785 | 2.8182 | 2.7808 | 2.7808 | 2.6903 | 1.4392 | 1.4392 | 2.6903 | 3.0531 | 3.9020 | 1.2022 | 1.1976 | H5 | 1.1919 | 2.4827 | 2.7808 | 2.7808 | 2.7273 | 2.0282 | 2.0282 | 3.3818 | 3.3818 | 3.7263 | 3.1202 | 3.7263 | 3.1202 | H6 | 2.4827 | 1.1919 | 2.7808 | 2.7808 | 2.7273 | 3.3818 | 3.3818 | 2.0282 | 2.0282 | 3.7263 | 3.1202 | 3.7263 | 3.1202 | H7 | 1.2605 | 2.5017 | 1.4392 | 2.6903 | 2.0282 | 3.3818 | 1.8333 | 3.2512 | 2.6850 | 1.9738 | 2.0816 | 3.0033 | 3.6476 | H8 | 1.2605 | 2.5017 | 2.6903 | 1.4392 | 2.0282 | 3.3818 | 1.8333 | 2.6850 | 3.2512 | 3.0033 | 3.6476 | 1.9738 | 2.0816 | H9 | 2.5017 | 1.2605 | 2.6903 | 1.4392 | 3.3818 | 2.0282 | 3.2512 | 2.6850 | 1.8333 | 3.0033 | 3.6476 | 1.9738 | 2.0816 | H10 | 2.5017 | 1.2605 | 1.4392 | 2.6903 | 3.3818 | 2.0282 | 2.6850 | 3.2512 | 1.8333 | 1.9738 | 2.0816 | 3.0033 | 3.6476 | H11 | 2.6596 | 2.6596 | 1.2022 | 3.0531 | 3.7263 | 3.7263 | 1.9738 | 3.0033 | 3.0033 | 1.9738 | 2.0833 | 2.7948 | 4.2447 | H12 | 2.6129 | 2.6129 | 1.1976 | 3.9020 | 3.1202 | 3.1202 | 2.0816 | 3.6476 | 3.6476 | 2.0816 | 2.0833 | 4.2447 | 4.8939 | H13 | 2.6596 | 2.6596 | 3.0531 | 1.2022 | 3.7263 | 3.7263 | 3.0033 | 1.9738 | 1.9738 | 3.0033 | 2.7948 | 4.2447 | 2.0833 | H14 | 2.6129 | 2.6129 | 3.9020 | 1.1976 | 3.1202 | 3.1202 | 3.6476 | 2.0816 | 2.0816 | 3.6476 | 4.2447 | 4.8939 | 2.0833 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.424 | B1 | B2 | B4 | 62.424 | |
B1 | B2 | H6 | 114.490 | B1 | B2 | H9 | 112.036 | |
B1 | B2 | H10 | 112.036 | B1 | B3 | B2 | 55.152 | |
B1 | B3 | H7 | 42.112 | B1 | B3 | H10 | 96.997 | |
B1 | B3 | H11 | 117.705 | B1 | B3 | H12 | 114.484 | |
B1 | B4 | B2 | 55.152 | B1 | B4 | H8 | 42.112 | |
B1 | B4 | H9 | 96.997 | B1 | B4 | H13 | 117.705 | |
B1 | B4 | H14 | 114.484 | B1 | H7 | B3 | 87.923 | |
B1 | H8 | B4 | 87.923 | B2 | B1 | B3 | 62.424 | |
B2 | B1 | B4 | 62.424 | B2 | B1 | H5 | 114.490 | |
B2 | B1 | H7 | 112.036 | B2 | B1 | H8 | 112.036 | |
B2 | B3 | H7 | 96.997 | B2 | B3 | H10 | 42.112 | |
B2 | B3 | H11 | 117.705 | B2 | B3 | H12 | 114.484 | |
B2 | B4 | H8 | 96.997 | B2 | B4 | H9 | 42.112 | |
B2 | B4 | H13 | 117.705 | B2 | B4 | H14 | 114.484 | |
B2 | H9 | B4 | 87.923 | B2 | H10 | B3 | 87.923 | |
B3 | B1 | B4 | 97.203 | B3 | B1 | H5 | 128.437 | |
B3 | B1 | H7 | 49.965 | B3 | B1 | H8 | 116.601 | |
B3 | B2 | B4 | 97.203 | B3 | B2 | H6 | 128.437 | |
B3 | B2 | H9 | 116.601 | B3 | B2 | H10 | 49.965 | |
B4 | B1 | H5 | 128.437 | B4 | B1 | H7 | 116.601 | |
B4 | B1 | H8 | 49.965 | B4 | B2 | H6 | 128.437 | |
B4 | B2 | H9 | 49.965 | B4 | B2 | H10 | 116.601 | |
H5 | B1 | H7 | 111.563 | H5 | B1 | H8 | 111.563 | |
H6 | B2 | H9 | 111.563 | H6 | B2 | H10 | 111.563 | |
H7 | B1 | H8 | 93.311 | H7 | B3 | H10 | 137.761 | |
H7 | B3 | H11 | 96.295 | H7 | B3 | H12 | 103.895 | |
H8 | B4 | H9 | 137.761 | H8 | B4 | H13 | 96.295 | |
H8 | B4 | H14 | 103.895 | H9 | B2 | H10 | 93.311 | |
H9 | B4 | H13 | 96.295 | H9 | B4 | H14 | 103.895 | |
H10 | B3 | H11 | 96.295 | H10 | B3 | H12 | 103.895 | |
H11 | B3 | H12 | 120.489 | H13 | B4 | H14 | 120.489 |