| |
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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -154.083937 |
| Energy at 298.15K | -154.088969 |
| HF Energy | -153.518458 |
| Nuclear repulsion energy | 75.200471 |
| 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 | 3871 | 3676 | 67.35 | |||
| 2 | A | 3195 | 3033 | 42.03 | |||
| 3 | A | 3177 | 3016 | 3.00 | |||
| 4 | A | 3128 | 2970 | 13.53 | |||
| 5 | A | 3040 | 2886 | 25.95 | |||
| 6 | A | 1512 | 1435 | 2.48 | |||
| 7 | A | 1486 | 1411 | 10.73 | |||
| 8 | A | 1471 | 1397 | 19.47 | |||
| 9 | A | 1399 | 1329 | 0.15 | |||
| 10 | A | 1288 | 1223 | 118.28 | |||
| 11 | A | 1228 | 1166 | 44.90 | |||
| 12 | A | 1075 | 1021 | 27.19 | |||
| 13 | A | 1040 | 988 | 6.13 | |||
| 14 | A | 945 | 897 | 11.01 | |||
| 15 | A | 633 | 601 | 16.07 | |||
| 16 | A | 414 | 393 | 9.23 | |||
| 17 | A | 375 | 356 | 119.27 | |||
| 18 | A | 192 | 182 | 3.97 |
| A | B | C |
|---|---|---|
| 1.53175 | 0.31861 | 0.27910 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.091 | 0.511 | -0.108 |
| C2 | 1.222 | -0.165 | 0.013 |
| O3 | -1.160 | -0.342 | 0.021 |
| H4 | -0.228 | 1.518 | 0.267 |
| H5 | 1.280 | -1.005 | -0.677 |
| H6 | 2.027 | 0.528 | -0.216 |
| H7 | 1.388 | -0.557 | 1.022 |
| H8 | -1.967 | 0.180 | 0.006 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4814 | 1.3741 | 1.0828 | 2.1219 | 2.1211 | 2.1458 | 1.9084 | C2 | 1.4814 | 2.3884 | 2.2355 | 1.0890 | 1.0872 | 1.0946 | 3.2070 | O3 | 1.3741 | 2.3884 | 2.0947 | 2.6233 | 3.3127 | 2.7459 | 0.9608 | H4 | 1.0828 | 2.2355 | 2.0947 | 3.0872 | 2.5101 | 2.7360 | 2.2091 | H5 | 2.1219 | 1.0890 | 2.6233 | 3.0872 | 1.7669 | 1.7599 | 3.5232 | H6 | 2.1211 | 1.0872 | 3.3127 | 2.5101 | 1.7669 | 1.7659 | 4.0155 | H7 | 2.1458 | 1.0946 | 2.7459 | 2.7360 | 1.7599 | 1.7659 | 3.5815 | H8 | 1.9084 | 3.2070 | 0.9608 | 2.2091 | 3.5232 | 4.0155 | 3.5815 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.351 | C1 | C2 | H6 | 110.392 | |
| C1 | C2 | H7 | 111.936 | C1 | O3 | H8 | 108.332 | |
| C2 | C1 | O3 | 113.474 | C2 | C1 | H4 | 120.547 | |
| O3 | C1 | H4 | 116.479 | H5 | C2 | H6 | 108.569 | |
| H5 | C2 | H7 | 107.410 | H6 | C2 | H7 | 108.064 |