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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.899009 |
| Energy at 298.15K | |
| HF Energy | -153.460133 |
| Nuclear repulsion energy | 73.796312 |
| 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' | 3149 | 2999 | 23.39 | |||
| 2 | A' | 3072 | 2926 | 12.65 | |||
| 3 | A' | 2984 | 2841 | 23.91 | |||
| 4 | A' | 1546 | 1472 | 5.21 | |||
| 5 | A' | 1480 | 1409 | 23.54 | |||
| 6 | A' | 1458 | 1389 | 7.20 | |||
| 7 | A' | 1404 | 1337 | 4.32 | |||
| 8 | A' | 1139 | 1084 | 6.87 | |||
| 9 | A' | 1101 | 1048 | 13.85 | |||
| 10 | A' | 918 | 874 | 0.20 | |||
| 11 | A' | 435 | 414 | 6.59 | |||
| 12 | A" | 3161 | 3010 | 21.95 | |||
| 13 | A" | 3004 | 2860 | 10.33 | |||
| 14 | A" | 1533 | 1460 | 3.65 | |||
| 15 | A" | 1239 | 1180 | 0.18 | |||
| 16 | A" | 860 | 819 | 0.02 | |||
| 17 | A" | 252 | 240 | 3.19 | |||
| 18 | A" | 463i | 441i | 36.84 |
| A | B | C |
|---|---|---|
| 1.28787 | 0.31894 | 0.28255 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.055 | -0.573 | 0.000 |
| C2 | 0.000 | 0.526 | 0.000 |
| O3 | -1.310 | 0.057 | 0.000 |
| H4 | 2.066 | -0.146 | 0.000 |
| H5 | 0.943 | -1.205 | 0.888 |
| H6 | 0.943 | -1.205 | -0.888 |
| H7 | 0.100 | 1.192 | 0.877 |
| H8 | 0.100 | 1.192 | -0.877 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5232 | 2.4472 | 1.0976 | 1.0958 | 1.0958 | 2.1905 | 2.1905 | C2 | 1.5232 | 1.3916 | 2.1726 | 2.1620 | 2.1620 | 1.1062 | 1.1062 | O3 | 2.4472 | 1.3916 | 3.3821 | 2.7307 | 2.7307 | 2.0116 | 2.0116 | H4 | 1.0976 | 2.1726 | 3.3821 | 1.7808 | 1.7808 | 2.5353 | 2.5353 | H5 | 1.0958 | 2.1620 | 2.7307 | 1.7808 | 1.7764 | 2.5415 | 3.0944 | H6 | 1.0958 | 2.1620 | 2.7307 | 1.7808 | 1.7764 | 3.0944 | 2.5415 | H7 | 2.1905 | 1.1062 | 2.0116 | 2.5353 | 2.5415 | 3.0944 | 1.7544 | H8 | 2.1905 | 1.1062 | 2.0116 | 2.5353 | 3.0944 | 2.5415 | 1.7544 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.118 | C1 | C2 | H7 | 111.861 | |
| C1 | C2 | H8 | 111.861 | C2 | C1 | H4 | 110.943 | |
| C2 | C1 | H5 | 110.209 | C2 | C1 | H6 | 110.209 | |
| O3 | C2 | H7 | 106.737 | O3 | C2 | H8 | 106.737 | |
| H4 | C1 | H5 | 108.560 | H4 | C1 | H6 | 108.560 | |
| H5 | C1 | H6 | 108.290 | H7 | C2 | H8 | 104.930 |
Electronic state