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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 | -116.321964 |
| Energy at 298.15K | -116.325145 |
| HF Energy | -115.849671 |
| Nuclear repulsion energy | 63.349059 |
| 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 | 3311 | 3211 | ||||
| 2 | A1 | 3071 | 2978 | ||||
| 3 | A1 | 1667 | 1616 | ||||
| 4 | A1 | 1529 | 1483 | ||||
| 5 | A1 | 1163 | 1127 | ||||
| 6 | A1 | 930 | 902 | ||||
| 7 | A2 | 1023 | 992 | ||||
| 8 | A2 | 814 | 789 | ||||
| 9 | B1 | 3146 | 3050 | ||||
| 10 | B1 | 1113 | 1080 | ||||
| 11 | B1 | 573 | 556 | ||||
| 12 | B2 | 3266 | 3167 | ||||
| 13 | B2 | 1077 | 1044 | ||||
| 14 | B2 | 1035 | 1003 | ||||
| 15 | B2 | 787 | 763 |
| A | B | C |
|---|---|---|
| 0.98780 | 0.72249 | 0.45558 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.868 |
| C2 | 0.000 | 0.654 | -0.504 |
| C3 | 0.000 | -0.654 | -0.504 |
| H4 | 0.000 | 1.589 | -1.046 |
| H5 | 0.000 | -1.589 | -1.046 |
| H6 | 0.918 | 0.000 | 1.462 |
| H7 | -0.918 | 0.000 | 1.462 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5202 | 1.5202 | 2.4875 | 2.4875 | 1.0932 | 1.0932 | C2 | 1.5202 | 1.3089 | 1.0801 | 2.3078 | 2.2662 | 2.2662 | C3 | 1.5202 | 1.3089 | 2.3078 | 1.0801 | 2.2662 | 2.2662 | H4 | 2.4875 | 1.0801 | 2.3078 | 3.1775 | 3.1074 | 3.1074 | H5 | 2.4875 | 2.3078 | 1.0801 | 3.1775 | 3.1074 | 3.1074 | H6 | 1.0932 | 2.2662 | 2.2662 | 3.1074 | 3.1074 | 1.8357 | H7 | 1.0932 | 2.2662 | 2.2662 | 3.1074 | 3.1074 | 1.8357 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.499 | C1 | C2 | H4 | 145.617 | |
| C1 | C3 | C2 | 64.499 | C1 | C3 | H5 | 145.617 | |
| C2 | C1 | C3 | 51.002 | C2 | C1 | H6 | 119.362 | |
| C2 | C1 | H7 | 119.362 | C2 | C3 | H5 | 149.884 | |
| C3 | C1 | H6 | 119.362 | C3 | C1 | H7 | 119.362 | |
| C3 | C2 | H4 | 149.884 | H6 | C1 | H7 | 114.190 |