| |
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 | -154.602360 |
| Energy at 298.15K | -154.609056 |
| HF Energy | -154.077834 |
| Nuclear repulsion energy | 84.010642 |
| 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 | 3242 | 3020 | 24.36 | |||
| 2 | A1 | 3090 | 2878 | 61.58 | |||
| 3 | A1 | 1574 | 1466 | 1.13 | |||
| 4 | A1 | 1545 | 1440 | 0.39 | |||
| 5 | A1 | 1309 | 1220 | 7.75 | |||
| 6 | A1 | 981 | 914 | 36.99 | |||
| 7 | A1 | 425 | 396 | 2.49 | |||
| 8 | A2 | 3151 | 2936 | 0.00 | |||
| 9 | A2 | 1541 | 1436 | 0.00 | |||
| 10 | A2 | 1195 | 1113 | 0.00 | |||
| 11 | A2 | 199 | 185 | 0.00 | |||
| 12 | B1 | 3146 | 2931 | 123.99 | |||
| 13 | B1 | 1552 | 1446 | 11.14 | |||
| 14 | B1 | 1229 | 1145 | 11.21 | |||
| 15 | B1 | 255 | 237 | 7.39 | |||
| 16 | B2 | 3240 | 3019 | 30.22 | |||
| 17 | B2 | 3081 | 2871 | 53.40 | |||
| 18 | B2 | 1560 | 1453 | 11.17 | |||
| 19 | B2 | 1514 | 1410 | 6.69 | |||
| 20 | B2 | 1252 | 1166 | 116.31 | |||
| 21 | B2 | 1156 | 1077 | 20.66 |
| A | B | C |
|---|---|---|
| 1.30575 | 0.33595 | 0.29720 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.587 |
| C2 | 0.000 | 1.169 | -0.195 |
| C3 | 0.000 | -1.169 | -0.195 |
| H4 | 0.000 | 2.015 | 0.486 |
| H5 | 0.000 | -2.015 | 0.486 |
| H6 | 0.888 | 1.224 | -0.833 |
| H7 | -0.888 | 1.224 | -0.833 |
| H8 | -0.888 | -1.224 | -0.833 |
| H9 | 0.888 | -1.224 | -0.833 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4066 | 1.4066 | 2.0171 | 2.0171 | 2.0743 | 2.0743 | 2.0743 | 2.0743 | C2 | 1.4066 | 2.3380 | 1.0855 | 3.2555 | 1.0946 | 1.0946 | 2.6307 | 2.6307 | C3 | 1.4066 | 2.3380 | 3.2555 | 1.0855 | 2.6307 | 2.6307 | 1.0946 | 1.0946 | H4 | 2.0171 | 1.0855 | 3.2555 | 4.0292 | 1.7753 | 1.7753 | 3.6074 | 3.6074 | H5 | 2.0171 | 3.2555 | 1.0855 | 4.0292 | 3.6074 | 3.6074 | 1.7753 | 1.7753 | H6 | 2.0743 | 1.0946 | 2.6307 | 1.7753 | 3.6074 | 1.7760 | 3.0241 | 2.4476 | H7 | 2.0743 | 1.0946 | 2.6307 | 1.7753 | 3.6074 | 1.7760 | 2.4476 | 3.0241 | H8 | 2.0743 | 2.6307 | 1.0946 | 3.6074 | 1.7753 | 3.0241 | 2.4476 | 1.7760 | H9 | 2.0743 | 2.6307 | 1.0946 | 3.6074 | 1.7753 | 2.4476 | 3.0241 | 1.7760 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.381 | O1 | C2 | H6 | 111.446 | |
| O1 | C2 | H7 | 111.446 | O1 | C3 | H5 | 107.381 | |
| O1 | C3 | H8 | 111.446 | O1 | C3 | H9 | 111.446 | |
| C2 | O1 | C3 | 112.420 | H4 | C2 | H6 | 109.040 | |
| H4 | C2 | H7 | 109.040 | H5 | C3 | H8 | 109.040 | |
| H5 | C3 | H9 | 109.040 | H6 | C2 | H7 | 108.437 | |
| H8 | C3 | H9 | 108.437 |