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 | -104.913578 |
Energy at 298.15K | -104.924765 |
HF Energy | -104.455176 |
Nuclear repulsion energy | 104.458449 |
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 | 2727 | 2624 | ||||
2 | A1 | 2707 | 2604 | ||||
3 | A1 | 2616 | 2517 | ||||
4 | A1 | 2300 | 2213 | ||||
5 | A1 | 1612 | 1551 | ||||
6 | A1 | 1203 | 1157 | ||||
7 | A1 | 1060 | 1020 | ||||
8 | A1 | 887 | 854 | ||||
9 | A1 | 829 | 797 | ||||
10 | A1 | 711 | 684 | ||||
11 | A1 | 591 | 569 | ||||
12 | A1 | 237 | 228 | ||||
13 | A2 | 2333 | 2244 | ||||
14 | A2 | 1506 | 1449 | ||||
15 | A2 | 1126 | 1084 | ||||
16 | A2 | 1047 | 1007 | ||||
17 | A2 | 944 | 908 | ||||
18 | A2 | 703 | 676 | ||||
19 | A2 | 435 | 419 | ||||
20 | B1 | 2719 | 2616 | ||||
21 | B1 | 2299 | 2212 | ||||
22 | B1 | 1568 | 1509 | ||||
23 | B1 | 1149 | 1105 | ||||
24 | B1 | 1040 | 1001 | ||||
25 | B1 | 942 | 906 | ||||
26 | B1 | 791 | 761 | ||||
27 | B1 | 598 | 575 | ||||
28 | B2 | 2708 | 2605 | ||||
29 | B2 | 2613 | 2514 | ||||
30 | B2 | 2319 | 2232 | ||||
31 | B2 | 1359 | 1308 | ||||
32 | B2 | 1185 | 1140 | ||||
33 | B2 | 975 | 938 | ||||
34 | B2 | 906 | 872 | ||||
35 | B2 | 508 | 488 | ||||
36 | B2 | 378 | 364 |
A | B | C |
---|---|---|
0.37047 | 0.20880 | 0.18811 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.862 | 0.000 | -0.462 |
B2 | 0.862 | 0.000 | -0.462 |
B3 | 0.000 | 1.398 | 0.391 |
B4 | 0.000 | -1.398 | 0.391 |
H5 | -1.366 | 0.000 | -1.541 |
H6 | 1.366 | 0.000 | -1.541 |
H7 | -1.326 | 0.917 | 0.261 |
H8 | -1.326 | -0.917 | 0.261 |
H9 | 1.326 | -0.917 | 0.261 |
H10 | 1.326 | 0.917 | 0.261 |
H11 | 0.000 | 1.429 | 1.591 |
H12 | 0.000 | 2.430 | -0.214 |
H13 | 0.000 | -1.429 | 1.591 |
H14 | 0.000 | -2.430 | -0.214 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7234 | 1.8504 | 1.8504 | 1.1906 | 2.4750 | 1.2568 | 1.2568 | 2.4796 | 2.4796 | 2.6460 | 2.5899 | 2.6460 | 2.5899 | B2 | 1.7234 | 1.8504 | 1.8504 | 2.4750 | 1.1906 | 2.4796 | 2.4796 | 1.2568 | 1.2568 | 2.6460 | 2.5899 | 2.6460 | 2.5899 | B3 | 1.8504 | 1.8504 | 2.7955 | 2.7478 | 2.7478 | 1.4159 | 2.6710 | 2.6710 | 1.4159 | 1.2009 | 1.1961 | 3.0710 | 3.8749 | B4 | 1.8504 | 1.8504 | 2.7955 | 2.7478 | 2.7478 | 2.6710 | 1.4159 | 1.4159 | 2.6710 | 3.0710 | 3.8749 | 1.2009 | 1.1961 | H5 | 1.1906 | 2.4750 | 2.7478 | 2.7478 | 2.7318 | 2.0221 | 2.0221 | 3.3662 | 3.3662 | 3.7037 | 3.0870 | 3.7037 | 3.0870 | H6 | 2.4750 | 1.1906 | 2.7478 | 2.7478 | 2.7318 | 3.3662 | 3.3662 | 2.0221 | 2.0221 | 3.7037 | 3.0870 | 3.7037 | 3.0870 | H7 | 1.2568 | 2.4796 | 1.4159 | 2.6710 | 2.0221 | 3.3662 | 1.8348 | 3.2242 | 2.6512 | 1.9466 | 2.0663 | 3.0055 | 3.6312 | H8 | 1.2568 | 2.4796 | 2.6710 | 1.4159 | 2.0221 | 3.3662 | 1.8348 | 2.6512 | 3.2242 | 3.0055 | 3.6312 | 1.9466 | 2.0663 | H9 | 2.4796 | 1.2568 | 2.6710 | 1.4159 | 3.3662 | 2.0221 | 3.2242 | 2.6512 | 1.8348 | 3.0055 | 3.6312 | 1.9466 | 2.0663 | H10 | 2.4796 | 1.2568 | 1.4159 | 2.6710 | 3.3662 | 2.0221 | 2.6512 | 3.2242 | 1.8348 | 1.9466 | 2.0663 | 3.0055 | 3.6312 | H11 | 2.6460 | 2.6460 | 1.2009 | 3.0710 | 3.7037 | 3.7037 | 1.9466 | 3.0055 | 3.0055 | 1.9466 | 2.0640 | 2.8579 | 4.2600 | H12 | 2.5899 | 2.5899 | 1.1961 | 3.8749 | 3.0870 | 3.0870 | 2.0663 | 3.6312 | 3.6312 | 2.0663 | 2.0640 | 4.2600 | 4.8594 | H13 | 2.6460 | 2.6460 | 3.0710 | 1.2009 | 3.7037 | 3.7037 | 3.0055 | 1.9466 | 1.9466 | 3.0055 | 2.8579 | 4.2600 | 2.0640 | H14 | 2.5899 | 2.5899 | 3.8749 | 1.1961 | 3.0870 | 3.0870 | 3.6312 | 2.0663 | 2.0663 | 3.6312 | 4.2600 | 4.8594 | 2.0640 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.246 | B1 | B2 | B4 | 62.246 | |
B1 | B2 | H6 | 115.057 | B1 | B2 | H9 | 111.661 | |
B1 | B2 | H10 | 111.661 | B1 | B3 | B2 | 55.508 | |
B1 | B3 | H7 | 42.729 | B1 | B3 | H10 | 97.896 | |
B1 | B3 | H11 | 118.718 | B1 | B3 | H12 | 114.747 | |
B1 | B4 | B2 | 55.508 | B1 | B4 | H8 | 42.729 | |
B1 | B4 | H9 | 97.896 | B1 | B4 | H13 | 118.718 | |
B1 | B4 | H14 | 114.747 | B1 | H7 | B3 | 87.415 | |
B1 | H8 | B4 | 87.415 | B2 | B1 | B3 | 62.246 | |
B2 | B1 | B4 | 62.246 | B2 | B1 | H5 | 115.057 | |
B2 | B1 | H7 | 111.661 | B2 | B1 | H8 | 111.661 | |
B2 | B3 | H7 | 97.896 | B2 | B3 | H10 | 42.729 | |
B2 | B3 | H11 | 118.718 | B2 | B3 | H12 | 114.747 | |
B2 | B4 | H8 | 97.896 | B2 | B4 | H9 | 42.729 | |
B2 | B4 | H13 | 118.718 | B2 | B4 | H14 | 114.747 | |
B2 | H9 | B4 | 87.415 | B2 | H10 | B3 | 87.415 | |
B3 | B1 | B4 | 98.117 | B3 | B1 | H5 | 127.942 | |
B3 | B1 | H7 | 49.856 | B3 | B1 | H8 | 117.262 | |
B3 | B2 | B4 | 98.117 | B3 | B2 | H6 | 127.942 | |
B3 | B2 | H9 | 117.262 | B3 | B2 | H10 | 49.856 | |
B4 | B1 | H5 | 127.942 | B4 | B1 | H7 | 117.262 | |
B4 | B1 | H8 | 49.856 | B4 | B2 | H6 | 127.942 | |
B4 | B2 | H9 | 49.856 | B4 | B2 | H10 | 117.262 | |
H5 | B1 | H7 | 111.395 | H5 | B1 | H8 | 111.395 | |
H6 | B2 | H9 | 111.395 | H6 | B2 | H10 | 111.395 | |
H7 | B1 | H8 | 93.764 | H7 | B3 | H10 | 138.848 | |
H7 | B3 | H11 | 95.776 | H7 | B3 | H12 | 104.255 | |
H8 | B4 | H9 | 138.848 | H8 | B4 | H13 | 95.776 | |
H8 | B4 | H14 | 104.255 | H9 | B2 | H10 | 93.764 | |
H9 | B4 | H13 | 95.776 | H9 | B4 | H14 | 104.255 | |
H10 | B3 | H11 | 95.776 | H10 | B3 | H12 | 104.255 | |
H11 | B3 | H12 | 118.883 | H13 | B4 | H14 | 118.883 |