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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.986980 |
| Energy at 298.15K | -153.991919 |
| HF Energy | -153.458794 |
| Nuclear repulsion energy | 76.593106 |
| 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 | 3257 | 3135 | ||||
| 2 | A | 3145 | 3027 | ||||
| 3 | A | 3102 | 2985 | ||||
| 4 | A | 3078 | 2963 | ||||
| 5 | A | 3004 | 2892 | ||||
| 6 | A | 1484 | 1428 | ||||
| 7 | A | 1476 | 1420 | ||||
| 8 | A | 1470 | 1415 | ||||
| 9 | A | 1435 | 1381 | ||||
| 10 | A | 1257 | 1209 | ||||
| 11 | A | 1234 | 1188 | ||||
| 12 | A | 1156 | 1112 | ||||
| 13 | A | 1116 | 1074 | ||||
| 14 | A | 950 | 914 | ||||
| 15 | A | 629 | 605 | ||||
| 16 | A | 435 | 418 | ||||
| 17 | A | 293 | 282 | ||||
| 18 | A | 167 | 161 |
| A | B | C |
|---|---|---|
| 1.50298 | 0.35458 | 0.30553 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.092 | -0.562 | -0.042 |
| C2 | -1.140 | 0.176 | 0.015 |
| C3 | 1.203 | 0.236 | 0.074 |
| H4 | -1.953 | -0.556 | -0.113 |
| H5 | -1.240 | 0.685 | 0.992 |
| H6 | -1.179 | 0.925 | -0.801 |
| H7 | 2.144 | -0.312 | -0.026 |
| H8 | 1.118 | 1.284 | -0.248 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4372 | 1.3729 | 2.0455 | 2.0971 | 2.0977 | 2.0673 | 2.1222 | C2 | 1.4372 | 2.3443 | 1.1006 | 1.1064 | 1.1078 | 3.3201 | 2.5290 | C3 | 1.3729 | 2.3443 | 3.2584 | 2.6479 | 2.6284 | 1.0934 | 1.0992 | H4 | 2.0455 | 1.1006 | 3.2584 | 1.8080 | 1.8064 | 4.1045 | 3.5818 | H5 | 2.0971 | 1.1064 | 2.6479 | 1.8080 | 1.8096 | 3.6713 | 2.7305 | H6 | 2.0977 | 1.1078 | 2.6284 | 1.8064 | 1.8096 | 3.6286 | 2.3892 | H7 | 2.0673 | 3.3201 | 1.0934 | 4.1045 | 3.6713 | 3.6286 | 1.9098 | H8 | 2.1222 | 2.5290 | 1.0992 | 3.5818 | 2.7305 | 2.3892 | 1.9098 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.665 | O1 | C2 | H5 | 110.393 | |
| O1 | C2 | H6 | 110.359 | O1 | C3 | H7 | 113.417 | |
| O1 | C3 | H8 | 117.858 | C2 | O1 | C3 | 113.055 | |
| H4 | C2 | H5 | 110.002 | H4 | C2 | H6 | 109.758 | |
| H5 | C2 | H6 | 109.623 | H7 | C3 | H8 | 121.149 |