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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 | -78.880303 |
| Energy at 298.15K | -78.884213 |
| HF Energy | -78.607443 |
| Nuclear repulsion energy | 37.007308 |
| 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' | 3262 | 3068 | 14.55 | |||
| 2 | A' | 3169 | 2981 | 20.09 | |||
| 3 | A' | 3082 | 2899 | 23.54 | |||
| 4 | A' | 1542 | 1450 | 1.14 | |||
| 5 | A' | 1521 | 1431 | 5.60 | |||
| 6 | A' | 1453 | 1367 | 1.03 | |||
| 7 | A' | 1103 | 1037 | 0.01 | |||
| 8 | A' | 1016 | 956 | 0.56 | |||
| 9 | A' | 476 | 448 | 70.47 | |||
| 10 | A" | 3376 | 3175 | 12.24 | |||
| 11 | A" | 3216 | 3025 | 19.49 | |||
| 12 | A" | 1536 | 1445 | 5.65 | |||
| 13 | A" | 1239 | 1166 | 1.53 | |||
| 14 | A" | 834 | 785 | 1.53 | |||
| 15 | A" | 156 | 147 | 0.31 |
| A | B | C |
|---|---|---|
| 3.47491 | 0.75915 | 0.70468 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.013 | -0.695 | 0.000 |
| C2 | -0.013 | 0.795 | 0.000 |
| H3 | 1.005 | -1.101 | 0.000 |
| H4 | -0.514 | -1.092 | 0.883 |
| H5 | -0.514 | -1.092 | -0.883 |
| H6 | 0.093 | 1.344 | -0.922 |
| H7 | 0.093 | 1.344 | 0.922 |
| C1 | C2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4900 | 1.0958 | 1.0896 | 1.0896 | 2.2408 | 2.2408 | C2 | 1.4900 | 2.1516 | 2.1423 | 2.1423 | 1.0786 | 1.0786 | H3 | 1.0958 | 2.1516 | 1.7567 | 1.7567 | 2.7676 | 2.7676 | H4 | 1.0896 | 2.1423 | 1.7567 | 1.7654 | 3.0920 | 2.5110 | H5 | 1.0896 | 2.1423 | 1.7567 | 1.7654 | 2.5110 | 3.0920 | H6 | 2.2408 | 1.0786 | 2.7676 | 3.0920 | 2.5110 | 1.8439 | H7 | 2.2408 | 1.0786 | 2.7676 | 2.5110 | 3.0920 | 1.8439 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H6 | 120.633 | C1 | C2 | H7 | 120.633 | |
| C2 | C1 | H3 | 111.715 | C2 | C1 | H4 | 111.352 | |
| C2 | C1 | H5 | 111.352 | H3 | C1 | H4 | 106.989 | |
| H3 | C1 | H5 | 106.989 | H4 | C1 | H5 | 108.215 | |
| H6 | C2 | H7 | 117.476 |
Electronic state