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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -65.836044 |
| Energy at 298.15K | -65.840028 |
| HF Energy | -65.466758 |
| Nuclear repulsion energy | 31.901044 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3091 | 2996 | ||||
| 2 | A' | 2983 | 2891 | ||||
| 3 | A' | 2602 | 2522 | ||||
| 4 | A' | 1495 | 1449 | ||||
| 5 | A' | 1337 | 1296 | ||||
| 6 | A' | 1270 | 1231 | ||||
| 7 | A' | 1093 | 1059 | ||||
| 8 | A' | 980 | 950 | ||||
| 9 | A' | 540 | 523 | ||||
| 10 | A" | 3137 | 3040 | ||||
| 11 | A" | 2673 | 2591 | ||||
| 12 | A" | 1446 | 1402 | ||||
| 13 | A" | 1074 | 1041 | ||||
| 14 | A" | 680 | 660 | ||||
| 15 | A" | 193 | 187 |
| A | B | C |
|---|---|---|
| 3.22626 | 0.72170 | 0.65946 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.020 | -0.683 | 0.000 |
| B2 | -0.020 | 0.872 | 0.000 |
| H3 | 1.054 | -0.933 | 0.000 |
| H4 | -0.436 | -1.144 | 0.894 |
| H5 | -0.436 | -1.144 | -0.894 |
| H6 | 0.016 | 1.480 | -1.022 |
| H7 | 0.016 | 1.480 | 1.022 |
| C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5548 | 1.1025 | 1.0883 | 1.0883 | 2.3926 | 2.3926 | B2 | 1.5548 | 2.0997 | 2.2436 | 2.2436 | 1.1896 | 1.1896 | H3 | 1.1025 | 2.0997 | 1.7504 | 1.7504 | 2.8181 | 2.8181 | H4 | 1.0883 | 2.2436 | 1.7504 | 1.7879 | 3.2799 | 2.6654 | H5 | 1.0883 | 2.2436 | 1.7504 | 1.7879 | 2.6654 | 3.2799 | H6 | 2.3926 | 1.1896 | 2.8181 | 3.2799 | 2.6654 | 2.0434 | H7 | 2.3926 | 1.1896 | 2.8181 | 2.6654 | 3.2799 | 2.0434 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | B2 | H6 | 120.754 | C1 | B2 | H7 | 120.754 | |
| B2 | C1 | H3 | 103.075 | B2 | C1 | H4 | 115.035 | |
| B2 | C1 | H5 | 115.035 | H3 | C1 | H4 | 106.062 | |
| H3 | C1 | H5 | 106.062 | H4 | C1 | H5 | 110.458 | |
| H6 | B2 | H7 | 118.373 |