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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -155.542304 |
| Energy at 298.15K | -155.548542 |
| HF Energy | -154.917847 |
| Nuclear repulsion energy | 113.264933 |
| 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 | 3275 | 3094 | 15.89 | |||
| 2 | A1 | 3120 | 2947 | 29.75 | |||
| 3 | A1 | 1614 | 1525 | 0.48 | |||
| 4 | A1 | 1513 | 1429 | 0.02 | |||
| 5 | A1 | 1232 | 1163 | 1.68 | |||
| 6 | A1 | 1152 | 1088 | 0.03 | |||
| 7 | A1 | 1026 | 969 | 0.00 | |||
| 8 | A1 | 926 | 875 | 0.90 | |||
| 9 | A2 | 3173 | 2997 | 0.00 | |||
| 10 | A2 | 1189 | 1123 | 0.00 | |||
| 11 | A2 | 1040 | 982 | 0.00 | |||
| 12 | A2 | 943 | 890 | 0.00 | |||
| 13 | A2 | 297 | 281 | 0.00 | |||
| 14 | B1 | 3186 | 3009 | 30.25 | |||
| 15 | B1 | 1116 | 1054 | 4.53 | |||
| 16 | B1 | 885 | 836 | 12.79 | |||
| 17 | B1 | 656 | 619 | 37.06 | |||
| 18 | B2 | 3244 | 3064 | 8.34 | |||
| 19 | B2 | 3116 | 2944 | 27.00 | |||
| 20 | B2 | 1491 | 1408 | 0.20 | |||
| 21 | B2 | 1334 | 1260 | 11.21 | |||
| 22 | B2 | 1244 | 1175 | 1.97 | |||
| 23 | B2 | 929 | 878 | 11.17 | |||
| 24 | B2 | 855 | 807 | 1.26 |
| A | B | C |
|---|---|---|
| 0.43222 | 0.41064 | 0.22873 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.673 | 0.812 |
| C2 | 0.000 | -0.673 | 0.812 |
| C3 | 0.000 | 0.783 | -0.698 |
| C4 | 0.000 | -0.783 | -0.698 |
| H5 | 0.000 | 1.419 | 1.596 |
| H6 | 0.000 | -1.419 | 1.596 |
| H7 | 0.888 | 1.239 | -1.141 |
| H8 | -0.888 | -1.239 | -1.141 |
| H9 | -0.888 | 1.239 | -1.141 |
| H10 | 0.888 | -1.239 | -1.141 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3456 | 1.5143 | 2.0976 | 1.0824 | 2.2341 | 2.2189 | 2.8738 | 2.2189 | 2.8738 | C2 | 1.3456 | 2.0976 | 1.5143 | 2.2341 | 1.0824 | 2.8738 | 2.2189 | 2.8738 | 2.2189 | C3 | 1.5143 | 2.0976 | 1.5658 | 2.3807 | 3.1800 | 1.0920 | 2.2524 | 1.0920 | 2.2524 | C4 | 2.0976 | 1.5143 | 1.5658 | 3.1800 | 2.3807 | 2.2524 | 1.0920 | 2.2524 | 1.0920 | H5 | 1.0824 | 2.2341 | 2.3807 | 3.1800 | 2.8386 | 2.8829 | 3.9175 | 2.8829 | 3.9175 | H6 | 2.2341 | 1.0824 | 3.1800 | 2.3807 | 2.8386 | 3.9175 | 2.8829 | 3.9175 | 2.8829 | H7 | 2.2189 | 2.8738 | 1.0920 | 2.2524 | 2.8829 | 3.9175 | 3.0488 | 1.7754 | 2.4786 | H8 | 2.8738 | 2.2189 | 2.2524 | 1.0920 | 3.9175 | 2.8829 | 3.0488 | 2.4786 | 1.7754 | H9 | 2.2189 | 2.8738 | 1.0920 | 2.2524 | 2.8829 | 3.9175 | 1.7754 | 2.4786 | 3.0488 | H10 | 2.8738 | 2.2189 | 2.2524 | 1.0920 | 3.9175 | 2.8829 | 2.4786 | 1.7754 | 3.0488 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 94.170 | C1 | C2 | H6 | 133.604 | |
| C1 | C3 | C4 | 85.830 | C1 | C3 | H7 | 115.778 | |
| C1 | C3 | H9 | 115.778 | C2 | C1 | C3 | 94.170 | |
| C2 | C1 | H5 | 133.604 | C2 | C4 | C3 | 85.830 | |
| C2 | C4 | H8 | 115.778 | C2 | C4 | H10 | 115.778 | |
| C3 | C1 | H5 | 132.226 | C3 | C4 | H8 | 114.704 | |
| C3 | C4 | H10 | 114.704 | C4 | C2 | H6 | 132.226 | |
| C4 | C3 | H7 | 114.704 | C4 | C3 | H9 | 114.704 | |
| H7 | C3 | H9 | 108.765 | H8 | C4 | H10 | 108.765 |