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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 | D2D | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -156.979868 |
| Energy at 298.15K | -156.989084 |
| HF Energy | -156.150127 |
| Nuclear repulsion energy | 127.718248 |
| 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 | 3115 | 2999 | ||||
| 2 | A1 | 3073 | 2959 | ||||
| 3 | A1 | 1537 | 1480 | ||||
| 4 | A1 | 1186 | 1142 | ||||
| 5 | A1 | 1037 | 998 | ||||
| 6 | A1 | 247 | 238 | ||||
| 7 | A2 | 1261 | 1214 | ||||
| 8 | A2 | 969 | 933 | ||||
| 9 | B1 | 1268 | 1221 | ||||
| 10 | B1 | 1174 | 1130 | ||||
| 11 | B1 | 950 | 915 | ||||
| 12 | B2 | 3135 | 3018 | ||||
| 13 | B2 | 3074 | 2960 | ||||
| 14 | B2 | 1507 | 1451 | ||||
| 15 | B2 | 920 | 886 | ||||
| 16 | B2 | 620 | 597 | ||||
| 17 | E | 3122 | 3006 | ||||
| 17 | E | 3122 | 3006 | ||||
| 18 | E | 3074 | 2960 | ||||
| 18 | E | 3074 | 2960 | ||||
| 19 | E | 1498 | 1443 | ||||
| 19 | E | 1498 | 1443 | ||||
| 20 | E | 1295 | 1247 | ||||
| 20 | E | 1295 | 1247 | ||||
| 21 | E | 1262 | 1215 | ||||
| 21 | E | 1262 | 1215 | ||||
| 22 | E | 927 | 892 | ||||
| 22 | E | 927 | 892 | ||||
| 23 | E | 763 | 735 | ||||
| 23 | E | 763 | 735 |
| A | B | C |
|---|---|---|
| 0.36015 | 0.36015 | 0.21572 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 1.072 | 0.150 |
| C2 | 0.000 | -1.072 | 0.150 |
| C3 | -1.072 | 0.000 | -0.150 |
| C4 | 1.072 | 0.000 | -0.150 |
| H5 | 0.000 | 1.328 | 1.208 |
| H6 | 0.000 | 1.984 | -0.439 |
| H7 | 0.000 | -1.328 | 1.208 |
| H8 | 0.000 | -1.984 | -0.439 |
| H9 | -1.328 | 0.000 | -1.208 |
| H10 | -1.984 | 0.000 | 0.439 |
| H11 | 1.328 | 0.000 | -1.208 |
| H12 | 1.984 | 0.000 | 0.439 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.1441 | 1.5455 | 1.5455 | 1.0881 | 1.0857 | 2.6227 | 3.1125 | 2.1807 | 2.2738 | 2.1807 | 2.2738 | C2 | 2.1441 | 1.5455 | 1.5455 | 2.6227 | 3.1125 | 1.0881 | 1.0857 | 2.1807 | 2.2738 | 2.1807 | 2.2738 | C3 | 1.5455 | 1.5455 | 2.1441 | 2.1807 | 2.2738 | 2.1807 | 2.2738 | 1.0881 | 1.0857 | 2.6227 | 3.1125 | C4 | 1.5455 | 1.5455 | 2.1441 | 2.1807 | 2.2738 | 2.1807 | 2.2738 | 2.6227 | 3.1125 | 1.0881 | 1.0857 | H5 | 1.0881 | 2.6227 | 2.1807 | 2.1807 | 1.7722 | 2.6560 | 3.6988 | 3.0593 | 2.5084 | 3.0593 | 2.5084 | H6 | 1.0857 | 3.1125 | 2.2738 | 2.2738 | 1.7722 | 3.6988 | 3.9686 | 2.5084 | 2.9402 | 2.5084 | 2.9402 | H7 | 2.6227 | 1.0881 | 2.1807 | 2.1807 | 2.6560 | 3.6988 | 1.7722 | 3.0593 | 2.5084 | 3.0593 | 2.5084 | H8 | 3.1125 | 1.0857 | 2.2738 | 2.2738 | 3.6988 | 3.9686 | 1.7722 | 2.5084 | 2.9402 | 2.5084 | 2.9402 | H9 | 2.1807 | 2.1807 | 1.0881 | 2.6227 | 3.0593 | 2.5084 | 3.0593 | 2.5084 | 1.7722 | 2.6560 | 3.6988 | H10 | 2.2738 | 2.2738 | 1.0857 | 3.1125 | 2.5084 | 2.9402 | 2.5084 | 2.9402 | 1.7722 | 3.6988 | 3.9686 | H11 | 2.1807 | 2.1807 | 2.6227 | 1.0881 | 3.0593 | 2.5084 | 3.0593 | 2.5084 | 2.6560 | 3.6988 | 1.7722 | H12 | 2.2738 | 2.2738 | 3.1125 | 1.0857 | 2.5084 | 2.9402 | 2.5084 | 2.9402 | 3.6988 | 3.9686 | 1.7722 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | C2 | 87.841 | C1 | C3 | H9 | 110.598 | |
| C1 | C3 | H10 | 118.531 | C1 | C4 | C2 | 87.841 | |
| C1 | C4 | H11 | 110.598 | C1 | C4 | H12 | 118.531 | |
| C2 | C3 | H9 | 110.598 | C2 | C3 | H10 | 118.531 | |
| C2 | C4 | H11 | 110.598 | C2 | C4 | H12 | 118.531 | |
| C3 | C1 | C4 | 87.841 | C3 | C1 | H5 | 110.598 | |
| C3 | C1 | H6 | 118.531 | C3 | C2 | C4 | 87.841 | |
| C3 | C2 | H7 | 110.598 | C3 | C2 | H8 | 118.531 | |
| C4 | C1 | H5 | 110.598 | C4 | C1 | H6 | 118.531 | |
| C4 | C2 | H7 | 110.598 | C4 | C2 | H8 | 118.531 | |
| H5 | C1 | H6 | 109.226 | H7 | C2 | H8 | 109.226 | |
| H9 | C3 | H10 | 109.226 | H11 | C4 | H12 | 109.226 |