| |
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 | -421.013459 |
| Energy at 298.15K | -421.021239 |
| HF Energy | -420.537822 |
| Nuclear repulsion energy | 112.822019 |
| 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' | 3191 | 3027 | ||||
| 2 | A' | 3186 | 3022 | ||||
| 3 | A' | 3093 | 2934 | ||||
| 4 | A' | 2435 | 2310 | ||||
| 5 | A' | 1527 | 1448 | ||||
| 6 | A' | 1525 | 1447 | ||||
| 7 | A' | 1396 | 1324 | ||||
| 8 | A' | 1047 | 993 | ||||
| 9 | A' | 1001 | 950 | ||||
| 10 | A' | 733 | 695 | ||||
| 11 | A' | 678 | 643 | ||||
| 12 | A' | 261 | 248 | ||||
| 13 | A' | 191 | 181 | ||||
| 14 | A" | 3191 | 3027 | ||||
| 15 | A" | 3187 | 3023 | ||||
| 16 | A" | 3095 | 2936 | ||||
| 17 | A" | 1519 | 1441 | ||||
| 18 | A" | 1512 | 1434 | ||||
| 19 | A" | 1379 | 1308 | ||||
| 20 | A" | 1051 | 997 | ||||
| 21 | A" | 867 | 822 | ||||
| 22 | A" | 734 | 696 | ||||
| 23 | A" | 722 | 685 | ||||
| 24 | A" | 176 | 167 |
| A | B | C |
|---|---|---|
| 0.52724 | 0.23200 | 0.17814 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.038 | -0.672 | 0.000 |
| H2 | 1.351 | -0.944 | 0.000 |
| C3 | -0.038 | 0.533 | 1.422 |
| C4 | -0.038 | 0.533 | -1.422 |
| H5 | -1.027 | 0.988 | 1.503 |
| H6 | -1.027 | 0.988 | -1.503 |
| H7 | 0.160 | 0.001 | 2.354 |
| H8 | 0.160 | 0.001 | -2.354 |
| H9 | 0.702 | 1.326 | 1.306 |
| H10 | 0.702 | 1.326 | -1.306 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4154 | 1.8633 | 1.8633 | 2.4478 | 2.4478 | 2.4558 | 2.4558 | 2.4992 | 2.4992 | H2 | 1.4154 | 2.4759 | 2.4759 | 3.4124 | 3.4124 | 2.8018 | 2.8018 | 2.6982 | 2.6982 | C3 | 1.8633 | 2.4759 | 2.8432 | 1.0915 | 3.1209 | 1.0911 | 3.8175 | 1.0913 | 2.9354 | C4 | 1.8633 | 2.4759 | 2.8432 | 3.1209 | 1.0915 | 3.8175 | 1.0911 | 2.9354 | 1.0913 | H5 | 2.4478 | 3.4124 | 1.0915 | 3.1209 | 3.0067 | 1.7621 | 4.1542 | 1.7726 | 3.3159 | H6 | 2.4478 | 3.4124 | 3.1209 | 1.0915 | 3.0067 | 4.1542 | 1.7621 | 3.3159 | 1.7726 | H7 | 2.4558 | 2.8018 | 1.0911 | 3.8175 | 1.7621 | 4.1542 | 4.7070 | 1.7742 | 3.9296 | H8 | 2.4558 | 2.8018 | 3.8175 | 1.0911 | 4.1542 | 1.7621 | 4.7070 | 3.9296 | 1.7742 | H9 | 2.4992 | 2.6982 | 1.0913 | 2.9354 | 1.7726 | 3.3159 | 1.7742 | 3.9296 | 2.6117 | H10 | 2.4992 | 2.6982 | 2.9354 | 1.0913 | 3.3159 | 1.7726 | 3.9296 | 1.7742 | 2.6117 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 109.062 | P1 | C3 | H7 | 109.670 | |
| P1 | C3 | H9 | 112.910 | P1 | C4 | H6 | 109.062 | |
| P1 | C4 | H8 | 109.670 | P1 | C4 | H10 | 112.910 | |
| H2 | P1 | C3 | 97.133 | H2 | P1 | C4 | 97.133 | |
| C3 | P1 | C4 | 99.448 | H5 | C3 | H7 | 107.675 | |
| H5 | C3 | H9 | 108.605 | H6 | C4 | H8 | 107.675 | |
| H6 | C4 | H10 | 108.605 | H7 | C3 | H9 | 108.780 | |
| H8 | C4 | H10 | 108.780 |