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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 | -116.322223 |
| Energy at 298.15K | -116.325402 |
| HF Energy | -115.849776 |
| Nuclear repulsion energy | 63.369199 |
| 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 | 3307 | 3191 | ||||
| 2 | A1 | 3066 | 2958 | ||||
| 3 | A1 | 1678 | 1619 | ||||
| 4 | A1 | 1529 | 1475 | ||||
| 5 | A1 | 1164 | 1123 | ||||
| 6 | A1 | 929 | 896 | ||||
| 7 | A2 | 1022 | 986 | ||||
| 8 | A2 | 809 | 780 | ||||
| 9 | B1 | 3138 | 3027 | ||||
| 10 | B1 | 1111 | 1072 | ||||
| 11 | B1 | 571 | 551 | ||||
| 12 | B2 | 3262 | 3147 | ||||
| 13 | B2 | 1079 | 1041 | ||||
| 14 | B2 | 1037 | 1000 | ||||
| 15 | B2 | 791 | 763 |
| A | B | C |
|---|---|---|
| 0.98911 | 0.72246 | 0.45585 |
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 | 1.588 | -1.046 |
| H5 | 0.000 | -1.588 | -1.046 |
| H6 | 0.918 | 0.000 | 1.463 |
| H7 | -0.918 | 0.000 | 1.463 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5199 | 1.5199 | 2.4871 | 2.4871 | 1.0935 | 1.0935 | C2 | 1.5199 | 1.3077 | 1.0801 | 2.3066 | 2.2664 | 2.2664 | C3 | 1.5199 | 1.3077 | 2.3066 | 1.0801 | 2.2664 | 2.2664 | H4 | 2.4871 | 1.0801 | 2.3066 | 3.1763 | 3.1075 | 3.1075 | H5 | 2.4871 | 2.3066 | 1.0801 | 3.1763 | 3.1075 | 3.1075 | H6 | 1.0935 | 2.2664 | 2.2664 | 3.1075 | 3.1075 | 1.8358 | H7 | 1.0935 | 2.2664 | 2.2664 | 3.1075 | 3.1075 | 1.8358 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.519 | C1 | C2 | H4 | 145.601 | |
| C1 | C3 | C2 | 64.519 | C1 | C3 | H5 | 145.601 | |
| C2 | C1 | C3 | 50.963 | C2 | C1 | H6 | 119.381 | |
| C2 | C1 | H7 | 119.381 | C2 | C3 | H5 | 149.880 | |
| C3 | C1 | H6 | 119.381 | C3 | C1 | H7 | 119.381 | |
| C3 | C2 | H4 | 149.880 | H6 | C1 | H7 | 114.157 |