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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 | -154.008248 |
| Energy at 298.15K | -154.013240 |
| HF Energy | -153.481197 |
| Nuclear repulsion energy | 74.239994 |
| 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 | 3755 | 3669 | ||||
| 2 | A | 3154 | 3081 | ||||
| 3 | A | 3135 | 3062 | ||||
| 4 | A | 3106 | 3034 | ||||
| 5 | A | 3021 | 2951 | ||||
| 6 | A | 1541 | 1505 | ||||
| 7 | A | 1517 | 1482 | ||||
| 8 | A | 1491 | 1457 | ||||
| 9 | A | 1432 | 1399 | ||||
| 10 | A | 1318 | 1287 | ||||
| 11 | A | 1225 | 1197 | ||||
| 12 | A | 1092 | 1066 | ||||
| 13 | A | 1069 | 1044 | ||||
| 14 | A | 950 | 928 | ||||
| 15 | A | 679 | 663 | ||||
| 16 | A | 415 | 405 | ||||
| 17 | A | 377 | 368 | ||||
| 18 | A | 193 | 189 |
| A | B | C |
|---|---|---|
| 1.48507 | 0.31117 | 0.27243 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.090 | 0.520 | -0.112 |
| C2 | 1.235 | -0.169 | 0.013 |
| O3 | -1.174 | -0.346 | 0.023 |
| H4 | -0.233 | 1.537 | 0.280 |
| H5 | 1.296 | -1.017 | -0.693 |
| H6 | 2.052 | 0.539 | -0.212 |
| H7 | 1.397 | -0.571 | 1.036 |
| H8 | -1.990 | 0.174 | -0.006 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4991 | 1.3943 | 1.0995 | 2.1500 | 2.1441 | 2.1726 | 1.9338 | C2 | 1.4991 | 2.4164 | 2.2670 | 1.1052 | 1.1037 | 1.1111 | 3.2435 | O3 | 1.3943 | 2.4164 | 2.1212 | 2.6588 | 3.3535 | 2.7730 | 0.9674 | H4 | 1.0995 | 2.2670 | 2.1212 | 3.1321 | 2.5412 | 2.7704 | 2.2422 | H5 | 2.1500 | 1.1052 | 2.6588 | 3.1321 | 1.7950 | 1.7887 | 3.5622 | H6 | 2.1441 | 1.1037 | 3.3535 | 2.5412 | 1.7950 | 1.7942 | 4.0630 | H7 | 2.1726 | 1.1111 | 2.7730 | 2.7704 | 1.7887 | 1.7942 | 3.6212 | H8 | 1.9338 | 3.2435 | 0.9674 | 2.2422 | 3.5622 | 4.0630 | 3.6212 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.373 | C1 | C2 | H6 | 109.998 | |
| C1 | C2 | H7 | 111.821 | C1 | O3 | H8 | 108.583 | |
| C2 | C1 | O3 | 113.213 | C2 | C1 | H4 | 120.694 | |
| O3 | C1 | H4 | 116.047 | H5 | C2 | H6 | 108.715 | |
| H5 | C2 | H7 | 107.625 | H6 | C2 | H7 | 108.213 |