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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 | -421.098920 |
| Energy at 298.15K | -421.106697 |
| HF Energy | -420.547789 |
| Nuclear repulsion energy | 112.984778 |
| 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' | 3168 | 3168 | ||||
| 2 | A' | 3163 | 3163 | ||||
| 3 | A' | 3072 | 3072 | ||||
| 4 | A' | 2418 | 2418 | ||||
| 5 | A' | 1502 | 1502 | ||||
| 6 | A' | 1501 | 1501 | ||||
| 7 | A' | 1355 | 1355 | ||||
| 8 | A' | 1028 | 1028 | ||||
| 9 | A' | 979 | 979 | ||||
| 10 | A' | 731 | 731 | ||||
| 11 | A' | 675 | 675 | ||||
| 12 | A' | 260 | 260 | ||||
| 13 | A' | 195 | 195 | ||||
| 14 | A" | 3168 | 3168 | ||||
| 15 | A" | 3163 | 3163 | ||||
| 16 | A" | 3074 | 3074 | ||||
| 17 | A" | 1493 | 1493 | ||||
| 18 | A" | 1488 | 1488 | ||||
| 19 | A" | 1338 | 1338 | ||||
| 20 | A" | 1040 | 1040 | ||||
| 21 | A" | 842 | 842 | ||||
| 22 | A" | 734 | 734 | ||||
| 23 | A" | 715 | 715 | ||||
| 24 | A" | 184 | 184 |
| A | B | C |
|---|---|---|
| 0.52711 | 0.23354 | 0.17913 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.038 | -0.672 | 0.000 |
| H2 | 1.355 | -0.943 | 0.000 |
| C3 | -0.038 | 0.533 | 1.416 |
| C4 | -0.038 | 0.533 | -1.416 |
| H5 | -1.027 | 0.995 | 1.485 |
| H6 | -1.027 | 0.995 | -1.485 |
| H7 | 0.147 | -0.001 | 2.352 |
| H8 | 0.147 | -0.001 | -2.352 |
| H9 | 0.711 | 1.320 | 1.300 |
| H10 | 0.711 | 1.320 | -1.300 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4185 | 1.8592 | 1.8592 | 2.4414 | 2.4414 | 2.4527 | 2.4527 | 2.4937 | 2.4937 | H2 | 1.4185 | 2.4742 | 2.4742 | 3.4102 | 3.4102 | 2.8068 | 2.8068 | 2.6879 | 2.6879 | C3 | 1.8592 | 2.4742 | 2.8328 | 1.0936 | 3.1002 | 1.0930 | 3.8106 | 1.0929 | 2.9260 | C4 | 1.8592 | 2.4742 | 2.8328 | 3.1002 | 1.0936 | 3.8106 | 1.0930 | 2.9260 | 1.0929 | H5 | 2.4414 | 3.4102 | 1.0936 | 3.1002 | 2.9707 | 1.7662 | 4.1345 | 1.7777 | 3.2994 | H6 | 2.4414 | 3.4102 | 3.1002 | 1.0936 | 2.9707 | 4.1345 | 1.7662 | 3.2994 | 1.7777 | H7 | 2.4527 | 2.8068 | 1.0930 | 3.8106 | 1.7662 | 4.1345 | 4.7042 | 1.7805 | 3.9249 | H8 | 2.4527 | 2.8068 | 3.8106 | 1.0930 | 4.1345 | 1.7662 | 4.7042 | 3.9249 | 1.7805 | H9 | 2.4937 | 2.6879 | 1.0929 | 2.9260 | 1.7777 | 3.2994 | 1.7805 | 3.9249 | 2.6007 | H10 | 2.4937 | 2.6879 | 2.9260 | 1.0929 | 3.2994 | 1.7777 | 3.9249 | 1.7805 | 2.6007 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 108.765 | P1 | C3 | H7 | 109.625 | |
| P1 | C3 | H9 | 112.693 | P1 | C4 | H6 | 108.765 | |
| P1 | C4 | H8 | 109.625 | P1 | C4 | H10 | 112.693 | |
| H2 | P1 | C3 | 97.112 | H2 | P1 | C4 | 97.112 | |
| C3 | P1 | C4 | 99.254 | H5 | C3 | H7 | 107.757 | |
| H5 | C3 | H9 | 108.785 | H6 | C4 | H8 | 107.757 | |
| H6 | C4 | H10 | 108.785 | H7 | C3 | H9 | 109.091 | |
| H8 | C4 | H10 | 109.091 |