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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.918902 |
| Energy at 298.15K | |
| HF Energy | -153.472630 |
| Nuclear repulsion energy | 74.078292 |
| 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' | 3225 | 3029 | 18.15 | |||
| 2 | A' | 3128 | 2938 | 13.04 | |||
| 3 | A' | 3065 | 2878 | 18.00 | |||
| 4 | A' | 1546 | 1452 | 6.35 | |||
| 5 | A' | 1474 | 1385 | 26.07 | |||
| 6 | A' | 1455 | 1366 | 8.88 | |||
| 7 | A' | 1405 | 1320 | 6.28 | |||
| 8 | A' | 1140 | 1070 | 8.16 | |||
| 9 | A' | 1094 | 1028 | 15.10 | |||
| 10 | A' | 918 | 862 | 0.51 | |||
| 11 | A' | 436 | 410 | 6.10 | |||
| 12 | A" | 3239 | 3043 | 17.51 | |||
| 13 | A" | 3112 | 2923 | 5.63 | |||
| 14 | A" | 1535 | 1442 | 4.85 | |||
| 15 | A" | 1295 | 1216 | 0.15 | |||
| 16 | A" | 880 | 827 | 0.00 | |||
| 17 | A" | 259 | 244 | 3.25 | |||
| 18 | A" | 397i | 373i | 26.30 |
| A | B | C |
|---|---|---|
| 1.30501 | 0.32014 | 0.28399 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.056 | -0.566 | 0.000 |
| C2 | 0.000 | 0.523 | 0.000 |
| O3 | -1.309 | 0.051 | 0.000 |
| H4 | 2.054 | -0.129 | 0.000 |
| H5 | 0.952 | -1.192 | 0.883 |
| H6 | 0.952 | -1.192 | -0.883 |
| H7 | 0.088 | 1.181 | 0.873 |
| H8 | 0.088 | 1.181 | -0.873 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5166 | 2.4440 | 1.0895 | 1.0876 | 1.0876 | 2.1792 | 2.1792 | C2 | 1.5166 | 1.3913 | 2.1553 | 2.1510 | 2.1510 | 1.0968 | 1.0968 | O3 | 2.4440 | 1.3913 | 3.3680 | 2.7267 | 2.7267 | 1.9974 | 1.9974 | H4 | 1.0895 | 2.1553 | 3.3680 | 1.7678 | 1.7678 | 2.5189 | 2.5189 | H5 | 1.0876 | 2.1510 | 2.7267 | 1.7678 | 1.7654 | 2.5252 | 3.0757 | H6 | 1.0876 | 2.1510 | 2.7267 | 1.7678 | 1.7654 | 3.0757 | 2.5252 | H7 | 2.1792 | 1.0968 | 1.9974 | 2.5189 | 2.5252 | 3.0757 | 1.7466 | H8 | 2.1792 | 1.0968 | 1.9974 | 2.5189 | 3.0757 | 2.5252 | 1.7466 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.306 | C1 | C2 | H7 | 111.994 | |
| C1 | C2 | H8 | 111.994 | C2 | C1 | H4 | 110.519 | |
| C2 | C1 | H5 | 110.286 | C2 | C1 | H6 | 110.286 | |
| O3 | C2 | H7 | 106.190 | O3 | C2 | H8 | 106.190 | |
| H4 | C1 | H5 | 108.593 | H4 | C1 | H6 | 108.593 | |
| H5 | C1 | H6 | 108.507 | H7 | C2 | H8 | 105.549 |