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 | -104.977559 |
Energy at 298.15K | -104.988779 |
HF Energy | -104.469461 |
Nuclear repulsion energy | 104.713363 |
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 | 2774 | 2611 | 97.81 | |||
2 | A1 | 2756 | 2594 | 33.15 | |||
3 | A1 | 2664 | 2508 | 46.59 | |||
4 | A1 | 2336 | 2199 | 19.06 | |||
5 | A1 | 1637 | 1541 | 10.28 | |||
6 | A1 | 1226 | 1154 | 12.95 | |||
7 | A1 | 1074 | 1011 | 1.50 | |||
8 | A1 | 895 | 842 | 0.40 | |||
9 | A1 | 832 | 784 | 1.38 | |||
10 | A1 | 713 | 671 | 0.38 | |||
11 | A1 | 583 | 549 | 0.05 | |||
12 | A1 | 235 | 222 | 7.11 | |||
13 | A2 | 2368 | 2229 | 0.00 | |||
14 | A2 | 1535 | 1445 | 0.00 | |||
15 | A2 | 1141 | 1074 | 0.00 | |||
16 | A2 | 1063 | 1000 | 0.00 | |||
17 | A2 | 950 | 894 | 0.00 | |||
18 | A2 | 703 | 662 | 0.00 | |||
19 | A2 | 441 | 415 | 0.00 | |||
20 | B1 | 2765 | 2603 | 29.50 | |||
21 | B1 | 2331 | 2194 | 13.05 | |||
22 | B1 | 1598 | 1505 | 70.48 | |||
23 | B1 | 1162 | 1094 | 10.08 | |||
24 | B1 | 1049 | 988 | 71.44 | |||
25 | B1 | 952 | 896 | 14.08 | |||
26 | B1 | 803 | 756 | 0.25 | |||
27 | B1 | 600 | 565 | 22.64 | |||
28 | B2 | 2756 | 2595 | 70.16 | |||
29 | B2 | 2660 | 2505 | 77.54 | |||
30 | B2 | 2358 | 2220 | 146.71 | |||
31 | B2 | 1384 | 1303 | 3.18 | |||
32 | B2 | 1208 | 1137 | 51.28 | |||
33 | B2 | 991 | 933 | 23.94 | |||
34 | B2 | 914 | 860 | 34.05 | |||
35 | B2 | 481 | 453 | 13.43 | |||
36 | B2 | 372 | 350 | 1.55 |
A | B | C |
---|---|---|
0.37161 | 0.20867 | 0.18831 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.862 | 0.000 | -0.465 |
B2 | 0.862 | 0.000 | -0.465 |
B3 | 0.000 | 1.400 | 0.395 |
B4 | 0.000 | -1.400 | 0.395 |
H5 | -1.364 | 0.000 | -1.533 |
H6 | 1.364 | 0.000 | -1.533 |
H7 | -1.313 | 0.914 | 0.252 |
H8 | -1.313 | -0.914 | 0.252 |
H9 | 1.313 | -0.914 | 0.252 |
H10 | 1.313 | 0.914 | 0.252 |
H11 | 0.000 | 1.422 | 1.585 |
H12 | 0.000 | 2.424 | -0.204 |
H13 | 0.000 | -1.422 | 1.585 |
H14 | 0.000 | -2.424 | -0.204 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7230 | 1.8554 | 1.8554 | 1.1800 | 2.4686 | 1.2468 | 1.2468 | 2.4659 | 2.4659 | 2.6393 | 2.5856 | 2.6393 | 2.5856 | B2 | 1.7230 | 1.8554 | 1.8554 | 2.4686 | 1.1800 | 2.4659 | 2.4659 | 1.2468 | 1.2468 | 2.6393 | 2.5856 | 2.6393 | 2.5856 | B3 | 1.8554 | 1.8554 | 2.8008 | 2.7453 | 2.7453 | 1.4078 | 2.6651 | 2.6651 | 1.4078 | 1.1902 | 1.1859 | 3.0630 | 3.8710 | B4 | 1.8554 | 1.8554 | 2.8008 | 2.7453 | 2.7453 | 2.6651 | 1.4078 | 1.4078 | 2.6651 | 3.0630 | 3.8710 | 1.1902 | 1.1859 | H5 | 1.1800 | 2.4686 | 2.7453 | 2.7453 | 2.7288 | 2.0059 | 2.0059 | 3.3454 | 3.3454 | 3.6879 | 3.0823 | 3.6879 | 3.0823 | H6 | 2.4686 | 1.1800 | 2.7453 | 2.7453 | 2.7288 | 3.3454 | 3.3454 | 2.0059 | 2.0059 | 3.6879 | 3.0823 | 3.6879 | 3.0823 | H7 | 1.2468 | 2.4659 | 1.4078 | 2.6651 | 2.0059 | 3.3454 | 1.8284 | 3.2005 | 2.6269 | 1.9387 | 2.0525 | 2.9930 | 3.6161 | H8 | 1.2468 | 2.4659 | 2.6651 | 1.4078 | 2.0059 | 3.3454 | 1.8284 | 2.6269 | 3.2005 | 2.9930 | 3.6161 | 1.9387 | 2.0525 | H9 | 2.4659 | 1.2468 | 2.6651 | 1.4078 | 3.3454 | 2.0059 | 3.2005 | 2.6269 | 1.8284 | 2.9930 | 3.6161 | 1.9387 | 2.0525 | H10 | 2.4659 | 1.2468 | 1.4078 | 2.6651 | 3.3454 | 2.0059 | 2.6269 | 3.2005 | 1.8284 | 1.9387 | 2.0525 | 2.9930 | 3.6161 | H11 | 2.6393 | 2.6393 | 1.1902 | 3.0630 | 3.6879 | 3.6879 | 1.9387 | 2.9930 | 2.9930 | 1.9387 | 2.0506 | 2.8440 | 4.2417 | H12 | 2.5856 | 2.5856 | 1.1859 | 3.8710 | 3.0823 | 3.0823 | 2.0525 | 3.6161 | 3.6161 | 2.0525 | 2.0506 | 4.2417 | 4.8478 | H13 | 2.6393 | 2.6393 | 3.0630 | 1.1902 | 3.6879 | 3.6879 | 2.9930 | 1.9387 | 1.9387 | 2.9930 | 2.8440 | 4.2417 | 2.0506 | H14 | 2.5856 | 2.5856 | 3.8710 | 1.1859 | 3.0823 | 3.0823 | 3.6161 | 2.0525 | 2.0525 | 3.6161 | 4.2417 | 4.8478 | 2.0506 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.333 | B1 | B2 | B4 | 62.333 | |
B1 | B2 | H6 | 115.225 | B1 | B2 | H9 | 111.252 | |
B1 | B2 | H10 | 111.252 | B1 | B3 | B2 | 55.333 | |
B1 | B3 | H7 | 42.200 | B1 | B3 | H10 | 97.216 | |
B1 | B3 | H11 | 118.487 | B1 | B3 | H12 | 114.665 | |
B1 | B4 | B2 | 55.333 | B1 | B4 | H8 | 42.200 | |
B1 | B4 | H9 | 97.216 | B1 | B4 | H13 | 118.487 | |
B1 | B4 | H14 | 114.665 | B1 | H7 | B3 | 88.470 | |
B1 | H8 | B4 | 88.470 | B2 | B1 | B3 | 62.333 | |
B2 | B1 | B4 | 62.333 | B2 | B1 | H5 | 115.225 | |
B2 | B1 | H7 | 111.252 | B2 | B1 | H8 | 111.252 | |
B2 | B3 | H7 | 97.216 | B2 | B3 | H10 | 42.200 | |
B2 | B3 | H11 | 118.487 | B2 | B3 | H12 | 114.665 | |
B2 | B4 | H8 | 97.216 | B2 | B4 | H9 | 42.200 | |
B2 | B4 | H13 | 118.487 | B2 | B4 | H14 | 114.665 | |
B2 | H9 | B4 | 88.470 | B2 | H10 | B3 | 88.470 | |
B3 | B1 | B4 | 98.013 | B3 | B1 | H5 | 128.102 | |
B3 | B1 | H7 | 49.330 | B3 | B1 | H8 | 117.077 | |
B3 | B2 | B4 | 98.013 | B3 | B2 | H6 | 128.102 | |
B3 | B2 | H9 | 117.077 | B3 | B2 | H10 | 49.330 | |
B4 | B1 | H5 | 128.102 | B4 | B1 | H7 | 117.077 | |
B4 | B1 | H8 | 49.330 | B4 | B2 | H6 | 128.102 | |
B4 | B2 | H9 | 49.330 | B4 | B2 | H10 | 117.077 | |
H5 | B1 | H7 | 111.466 | H5 | B1 | H8 | 111.466 | |
H6 | B2 | H9 | 111.466 | H6 | B2 | H10 | 111.466 | |
H7 | B1 | H8 | 94.320 | H7 | B3 | H10 | 137.810 | |
H7 | B3 | H11 | 96.169 | H7 | B3 | H12 | 104.297 | |
H8 | B4 | H9 | 137.810 | H8 | B4 | H13 | 96.169 | |
H8 | B4 | H14 | 104.297 | H9 | B2 | H10 | 94.320 | |
H9 | B4 | H13 | 96.169 | H9 | B4 | H14 | 104.297 | |
H10 | B3 | H11 | 96.169 | H10 | B3 | H12 | 104.297 | |
H11 | B3 | H12 | 119.305 | H13 | B4 | H14 | 119.305 |