| |
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 | -153.985699 |
| Energy at 298.15K | -153.990707 |
| HF Energy | -153.470618 |
| Nuclear repulsion energy | 74.769080 |
| 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 | 3877 | 3877 | ||||
| 2 | A | 3190 | 3190 | ||||
| 3 | A | 3175 | 3175 | ||||
| 4 | A | 3132 | 3132 | ||||
| 5 | A | 3041 | 3041 | ||||
| 6 | A | 1530 | 1530 | ||||
| 7 | A | 1506 | 1506 | ||||
| 8 | A | 1481 | 1481 | ||||
| 9 | A | 1424 | 1424 | ||||
| 10 | A | 1293 | 1293 | ||||
| 11 | A | 1213 | 1213 | ||||
| 12 | A | 1078 | 1078 | ||||
| 13 | A | 1059 | 1059 | ||||
| 14 | A | 944 | 944 | ||||
| 15 | A | 657 | 657 | ||||
| 16 | A | 415 | 415 | ||||
| 17 | A | 356 | 356 | ||||
| 18 | A | 188 | 188 |
| A | B | C |
|---|---|---|
| 1.51113 | 0.31510 | 0.27602 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.088 | 0.518 | -0.113 |
| C2 | 1.228 | -0.169 | 0.013 |
| O3 | -1.167 | -0.342 | 0.023 |
| H4 | -0.227 | 1.520 | 0.283 |
| H5 | 1.283 | -1.011 | -0.678 |
| H6 | 2.037 | 0.525 | -0.217 |
| H7 | 1.388 | -0.559 | 1.027 |
| H8 | -1.985 | 0.169 | -0.005 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4894 | 1.3868 | 1.0867 | 2.1298 | 2.1276 | 2.1530 | 1.9316 | C2 | 1.4894 | 2.4015 | 2.2451 | 1.0915 | 1.0906 | 1.0976 | 3.2303 | O3 | 1.3868 | 2.4015 | 2.1026 | 2.6350 | 3.3285 | 2.7535 | 0.9646 | H4 | 1.0867 | 2.2451 | 2.1026 | 3.1001 | 2.5229 | 2.7353 | 2.2359 | H5 | 2.1298 | 1.0915 | 2.6350 | 3.1001 | 1.7726 | 1.7671 | 3.5388 | H6 | 2.1276 | 1.0906 | 3.3285 | 2.5229 | 1.7726 | 1.7731 | 4.0431 | H7 | 2.1530 | 1.0976 | 2.7535 | 2.7353 | 1.7671 | 1.7731 | 3.6010 | H8 | 1.9316 | 3.2303 | 0.9646 | 2.2359 | 3.5388 | 4.0431 | 3.6010 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.270 | C1 | C2 | H6 | 110.153 | |
| C1 | C2 | H7 | 111.771 | C1 | O3 | H8 | 109.141 | |
| C2 | C1 | O3 | 113.170 | C2 | C1 | H4 | 120.459 | |
| O3 | C1 | H4 | 115.903 | H5 | C2 | H6 | 108.646 | |
| H5 | C2 | H7 | 107.652 | H6 | C2 | H7 | 108.252 |