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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 | -154.013933 |
| Energy at 298.15K | |
| HF Energy | -153.502040 |
| Nuclear repulsion energy | 73.816227 |
| 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' | 3128 | 3033 | ||||
| 2 | A' | 3046 | 2954 | ||||
| 3 | A' | 2976 | 2885 | ||||
| 4 | A' | 1508 | 1463 | ||||
| 5 | A' | 1436 | 1392 | ||||
| 6 | A' | 1414 | 1371 | ||||
| 7 | A' | 1387 | 1345 | ||||
| 8 | A' | 1115 | 1081 | ||||
| 9 | A' | 1085 | 1052 | ||||
| 10 | A' | 901 | 874 | ||||
| 11 | A' | 429 | 416 | ||||
| 12 | A" | 3140 | 3044 | ||||
| 13 | A" | 3008 | 2917 | ||||
| 14 | A" | 1500 | 1454 | ||||
| 15 | A" | 1270 | 1231 | ||||
| 16 | A" | 866 | 840 | ||||
| 17 | A" | 256 | 248 | ||||
| 18 | A" | 387i | 375i |
| A | B | C |
|---|---|---|
| 1.29127 | 0.31849 | 0.28240 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.053 | -0.583 | 0.000 |
| C2 | 0.000 | 0.526 | 0.000 |
| O3 | -1.308 | 0.069 | 0.000 |
| H4 | 2.066 | -0.161 | 0.000 |
| H5 | 0.935 | -1.213 | 0.889 |
| H6 | 0.935 | -1.213 | -0.889 |
| H7 | 0.107 | 1.190 | 0.878 |
| H8 | 0.107 | 1.190 | -0.878 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5290 | 2.4490 | 1.0979 | 1.0959 | 1.0959 | 2.1928 | 2.1928 | C2 | 1.5290 | 1.3856 | 2.1772 | 2.1656 | 2.1656 | 1.1057 | 1.1057 | O3 | 2.4490 | 1.3856 | 3.3819 | 2.7324 | 2.7324 | 2.0070 | 2.0070 | H4 | 1.0979 | 2.1772 | 3.3819 | 1.7823 | 1.7823 | 2.5366 | 2.5366 | H5 | 1.0959 | 2.1656 | 2.7324 | 1.7823 | 1.7775 | 2.5421 | 3.0956 | H6 | 1.0959 | 2.1656 | 2.7324 | 1.7823 | 1.7775 | 3.0956 | 2.5421 | H7 | 2.1928 | 1.1057 | 2.0070 | 2.5366 | 2.5421 | 3.0956 | 1.7555 | H8 | 2.1928 | 1.1057 | 2.0070 | 2.5366 | 3.0956 | 2.5421 | 1.7555 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.241 | C1 | C2 | H7 | 111.665 | |
| C1 | C2 | H8 | 111.665 | C2 | C1 | H4 | 110.890 | |
| C2 | C1 | H5 | 110.087 | C2 | C1 | H6 | 110.087 | |
| O3 | C2 | H7 | 106.799 | O3 | C2 | H8 | 106.799 | |
| H4 | C1 | H5 | 108.665 | H4 | C1 | H6 | 108.665 | |
| H5 | C1 | H6 | 108.386 | H7 | C2 | H8 | 105.096 |