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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -78.847568 |
| Energy at 298.15K | -78.851451 |
| HF Energy | -78.596946 |
| Nuclear repulsion energy | 36.910974 |
| 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' | 3246 | 2999 | 13.55 | |||
| 2 | A' | 3155 | 2915 | 26.83 | |||
| 3 | A' | 3079 | 2844 | 25.66 | |||
| 4 | A' | 1559 | 1440 | 4.04 | |||
| 5 | A' | 1543 | 1425 | 2.01 | |||
| 6 | A' | 1483 | 1370 | 0.93 | |||
| 7 | A' | 1107 | 1023 | 0.11 | |||
| 8 | A' | 1040 | 960 | 0.24 | |||
| 9 | A' | 458 | 423 | 53.00 | |||
| 10 | A" | 3347 | 3092 | 17.42 | |||
| 11 | A" | 3196 | 2952 | 22.54 | |||
| 12 | A" | 1565 | 1446 | 4.41 | |||
| 13 | A" | 1254 | 1158 | 2.30 | |||
| 14 | A" | 843 | 779 | 1.82 | |||
| 15 | A" | 148 | 137 | 0.39 |
| A | B | C |
|---|---|---|
| 3.45793 | 0.75523 | 0.70121 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.013 | -0.697 | 0.000 |
| C2 | -0.013 | 0.796 | 0.000 |
| H3 | 1.006 | -1.106 | 0.000 |
| H4 | -0.517 | -1.094 | 0.884 |
| H5 | -0.517 | -1.094 | -0.884 |
| H6 | 0.094 | 1.349 | -0.924 |
| H7 | 0.094 | 1.349 | 0.924 |
| C1 | C2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4932 | 1.0986 | 1.0928 | 1.0928 | 2.2473 | 2.2473 | C2 | 1.4932 | 2.1582 | 2.1474 | 2.1474 | 1.0820 | 1.0820 | H3 | 1.0986 | 2.1582 | 1.7618 | 1.7618 | 2.7769 | 2.7769 | H4 | 1.0928 | 2.1474 | 1.7618 | 1.7686 | 3.1006 | 2.5190 | H5 | 1.0928 | 2.1474 | 1.7618 | 1.7686 | 2.5190 | 3.1006 | H6 | 2.2473 | 1.0820 | 2.7769 | 3.1006 | 2.5190 | 1.8481 | H7 | 2.2473 | 1.0820 | 2.7769 | 2.5190 | 3.1006 | 1.8481 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H6 | 120.706 | C1 | C2 | H7 | 120.706 | |
| C2 | C1 | H3 | 111.853 | C2 | C1 | H4 | 111.336 | |
| C2 | C1 | H5 | 111.336 | H3 | C1 | H4 | 107.019 | |
| H3 | C1 | H5 | 107.019 | H4 | C1 | H5 | 108.040 | |
| H6 | C2 | H7 | 117.308 |
Electronic state