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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 | -29.910056 |
| Energy at 298.15K | |
| HF Energy | -29.535957 |
| Nuclear repulsion energy | 42.758629 |
| 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' | 3190 | 3029 | 32.82 | |||
| 2 | A' | 3096 | 2939 | 17.64 | |||
| 3 | A' | 3041 | 2887 | 28.13 | |||
| 4 | A' | 1523 | 1446 | 6.02 | |||
| 5 | A' | 1468 | 1394 | 25.09 | |||
| 6 | A' | 1437 | 1364 | 10.14 | |||
| 7 | A' | 1391 | 1321 | 5.87 | |||
| 8 | A' | 1128 | 1071 | 8.65 | |||
| 9 | A' | 1085 | 1030 | 17.41 | |||
| 10 | A' | 908 | 862 | 0.16 | |||
| 11 | A' | 423 | 401 | 6.10 | |||
| 12 | A" | 3205 | 3042 | 31.20 | |||
| 13 | A" | 3092 | 2936 | 12.19 | |||
| 14 | A" | 1514 | 1437 | 4.49 | |||
| 15 | A" | 1277 | 1213 | 1.41 | |||
| 16 | A" | 866 | 822 | 0.18 | |||
| 17 | A" | 249 | 236 | 2.70 | |||
| 18 | A" | 606i | 576i | 54.10 |
| A | B | C |
|---|---|---|
| 1.26409 | 0.31246 | 0.27689 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.067 | -0.580 | 0.000 |
| C2 | 0.000 | 0.534 | 0.000 |
| O3 | -1.323 | 0.057 | 0.000 |
| H4 | 2.083 | -0.142 | 0.000 |
| H5 | 0.955 | -1.214 | 0.896 |
| H6 | 0.955 | -1.214 | -0.896 |
| H7 | 0.092 | 1.197 | 0.886 |
| H8 | 0.092 | 1.197 | -0.886 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5425 | 2.4732 | 1.1061 | 1.1035 | 1.1035 | 2.2128 | 2.2128 | C2 | 1.5425 | 1.4059 | 2.1893 | 2.1841 | 2.1841 | 1.1113 | 1.1113 | O3 | 2.4732 | 1.4059 | 3.4109 | 2.7580 | 2.7580 | 2.0219 | 2.0219 | H4 | 1.1061 | 2.1893 | 3.4109 | 1.7958 | 1.7958 | 2.5575 | 2.5575 | H5 | 1.1035 | 2.1841 | 2.7580 | 1.7958 | 1.7923 | 2.5615 | 3.1207 | H6 | 1.1035 | 2.1841 | 2.7580 | 1.7958 | 1.7923 | 3.1207 | 2.5615 | H7 | 2.2128 | 1.1113 | 2.0219 | 2.5575 | 2.5615 | 3.1207 | 1.7729 | H8 | 2.2128 | 1.1113 | 2.0219 | 2.5575 | 3.1207 | 2.5615 | 1.7729 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 113.955 | C1 | C2 | H7 | 111.961 | |
| C1 | C2 | H8 | 111.961 | C2 | C1 | H4 | 110.414 | |
| C2 | C1 | H5 | 110.159 | C2 | C1 | H6 | 110.159 | |
| O3 | C2 | H7 | 106.292 | O3 | C2 | H8 | 106.292 | |
| H4 | C1 | H5 | 108.729 | H4 | C1 | H6 | 108.729 | |
| H5 | C1 | H6 | 108.603 | H7 | C2 | H8 | 105.818 |