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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -65.837182 |
| Energy at 298.15K | -65.841164 |
| HF Energy | -65.466764 |
| Nuclear repulsion energy | 31.889744 |
| 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' | 3083 | 2971 | ||||
| 2 | A' | 2980 | 2872 | ||||
| 3 | A' | 2592 | 2498 | ||||
| 4 | A' | 1495 | 1441 | ||||
| 5 | A' | 1339 | 1290 | ||||
| 6 | A' | 1269 | 1223 | ||||
| 7 | A' | 1092 | 1052 | ||||
| 8 | A' | 979 | 943 | ||||
| 9 | A' | 543 | 523 | ||||
| 10 | A" | 3127 | 3013 | ||||
| 11 | A" | 2661 | 2564 | ||||
| 12 | A" | 1447 | 1394 | ||||
| 13 | A" | 1074 | 1035 | ||||
| 14 | A" | 681 | 656 | ||||
| 15 | A" | 191 | 184 |
| A | B | C |
|---|---|---|
| 3.22284 | 0.72131 | 0.65909 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.019 | -0.683 | 0.000 |
| B2 | -0.019 | 0.872 | 0.000 |
| H3 | 1.054 | -0.933 | 0.000 |
| H4 | -0.437 | -1.143 | 0.894 |
| H5 | -0.437 | -1.143 | -0.894 |
| H6 | 0.016 | 1.481 | -1.022 |
| H7 | 0.016 | 1.481 | 1.022 |
| C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5552 | 1.1024 | 1.0888 | 1.0888 | 2.3940 | 2.3940 | B2 | 1.5552 | 2.1004 | 2.2436 | 2.2436 | 1.1905 | 1.1905 | H3 | 1.1024 | 2.1004 | 1.7515 | 1.7515 | 2.8200 | 2.8200 | H4 | 1.0888 | 2.2436 | 1.7515 | 1.7887 | 3.2809 | 2.6660 | H5 | 1.0888 | 2.2436 | 1.7515 | 1.7887 | 2.6660 | 3.2809 | H6 | 2.3940 | 1.1905 | 2.8200 | 3.2809 | 2.6660 | 2.0444 | H7 | 2.3940 | 1.1905 | 2.8200 | 2.6660 | 3.2809 | 2.0444 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | B2 | H6 | 120.781 | C1 | B2 | H7 | 120.781 | |
| B2 | C1 | H3 | 103.107 | B2 | C1 | H4 | 114.971 | |
| B2 | C1 | H5 | 114.971 | H3 | C1 | H4 | 106.126 | |
| H3 | C1 | H5 | 106.126 | H4 | C1 | H5 | 110.455 | |
| H6 | B2 | H7 | 118.321 |