| |
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 | -153.974177 |
| Energy at 298.15K | -153.979254 |
| HF Energy | -153.471568 |
| Nuclear repulsion energy | 77.532850 |
| 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 | 3315 | 3140 | 17.73 | |||
| 2 | A | 3214 | 3044 | 19.29 | |||
| 3 | A | 3153 | 2986 | 24.94 | |||
| 4 | A | 3146 | 2979 | 50.30 | |||
| 5 | A | 3064 | 2902 | 48.30 | |||
| 6 | A | 1549 | 1467 | 15.09 | |||
| 7 | A | 1540 | 1458 | 6.30 | |||
| 8 | A | 1533 | 1452 | 7.19 | |||
| 9 | A | 1499 | 1420 | 2.64 | |||
| 10 | A | 1316 | 1247 | 160.73 | |||
| 11 | A | 1286 | 1218 | 26.56 | |||
| 12 | A | 1204 | 1140 | 1.75 | |||
| 13 | A | 1170 | 1108 | 7.93 | |||
| 14 | A | 1000 | 947 | 31.84 | |||
| 15 | A | 747 | 708 | 38.00 | |||
| 16 | A | 446 | 423 | 3.70 | |||
| 17 | A | 315 | 298 | 11.51 | |||
| 18 | A | 183 | 174 | 1.90 |
| A | B | C |
|---|---|---|
| 1.54937 | 0.36209 | 0.31298 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.091 | -0.551 | -0.048 |
| C2 | -1.127 | 0.172 | 0.017 |
| C3 | 1.189 | 0.234 | 0.082 |
| H4 | -1.927 | -0.551 | -0.128 |
| H5 | -1.239 | 0.656 | 0.991 |
| H6 | -1.172 | 0.929 | -0.773 |
| H7 | 2.112 | -0.319 | -0.020 |
| H8 | 1.124 | 1.256 | -0.282 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4182 | 1.3553 | 2.0200 | 2.0753 | 2.0762 | 2.0339 | 2.0940 | C2 | 1.4182 | 2.3180 | 1.0877 | 1.0933 | 1.0952 | 3.2764 | 2.5166 | C3 | 1.3553 | 2.3180 | 3.2202 | 2.6271 | 2.6054 | 1.0808 | 1.0872 | H4 | 2.0200 | 1.0877 | 3.2202 | 1.7836 | 1.7824 | 4.0470 | 3.5494 | H5 | 2.0753 | 1.0933 | 2.6271 | 1.7836 | 1.7858 | 3.6339 | 2.7507 | H6 | 2.0762 | 1.0952 | 2.6054 | 1.7824 | 1.7858 | 3.5928 | 2.3704 | H7 | 2.0339 | 3.2764 | 1.0808 | 4.0470 | 3.6339 | 3.5928 | 1.8779 | H8 | 2.0940 | 2.5166 | 1.0872 | 3.5494 | 2.7507 | 2.3704 | 1.8779 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.693 | O1 | C2 | H5 | 110.788 | |
| O1 | C2 | H6 | 110.735 | O1 | C3 | H7 | 112.722 | |
| O1 | C3 | H8 | 117.612 | C2 | O1 | C3 | 113.375 | |
| H4 | C2 | H5 | 109.736 | H4 | C2 | H6 | 109.476 | |
| H5 | C2 | H6 | 109.372 | H7 | C3 | H8 | 120.037 |