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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 | -421.018636 |
| Energy at 298.15K | -421.026375 |
| HF Energy | -420.539284 |
| Nuclear repulsion energy | 112.804752 |
| 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' | 3178 | 3050 | ||||
| 2 | A' | 3172 | 3044 | ||||
| 3 | A' | 3080 | 2956 | ||||
| 4 | A' | 2429 | 2331 | ||||
| 5 | A' | 1506 | 1445 | ||||
| 6 | A' | 1498 | 1437 | ||||
| 7 | A' | 1388 | 1332 | ||||
| 8 | A' | 1038 | 996 | ||||
| 9 | A' | 991 | 951 | ||||
| 10 | A' | 730 | 700 | ||||
| 11 | A' | 676 | 649 | ||||
| 12 | A' | 259 | 249 | ||||
| 13 | A' | 185 | 178 | ||||
| 14 | A" | 3178 | 3050 | ||||
| 15 | A" | 3173 | 3045 | ||||
| 16 | A" | 3082 | 2958 | ||||
| 17 | A" | 1498 | 1437 | ||||
| 18 | A" | 1488 | 1428 | ||||
| 19 | A" | 1370 | 1315 | ||||
| 20 | A" | 1040 | 998 | ||||
| 21 | A" | 858 | 823 | ||||
| 22 | A" | 731 | 701 | ||||
| 23 | A" | 717 | 688 | ||||
| 24 | A" | 164 | 158 |
| A | B | C |
|---|---|---|
| 0.52664 | 0.23212 | 0.17818 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.038 | -0.672 | 0.000 |
| H2 | 1.351 | -0.945 | 0.000 |
| C3 | -0.038 | 0.533 | 1.421 |
| C4 | -0.038 | 0.533 | -1.421 |
| H5 | -1.026 | 0.993 | 1.498 |
| H6 | -1.026 | 0.993 | -1.498 |
| H7 | 0.154 | 0.002 | 2.356 |
| H8 | 0.154 | 0.002 | -2.356 |
| H9 | 0.708 | 1.322 | 1.306 |
| H10 | 0.708 | 1.322 | -1.306 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4154 | 1.8633 | 1.8633 | 2.4483 | 2.4483 | 2.4582 | 2.4582 | 2.4983 | 2.4983 | H2 | 1.4154 | 2.4765 | 2.4765 | 3.4132 | 3.4132 | 2.8074 | 2.8074 | 2.6945 | 2.6945 | C3 | 1.8633 | 2.4765 | 2.8421 | 1.0924 | 3.1160 | 1.0920 | 3.8189 | 1.0924 | 2.9354 | C4 | 1.8633 | 2.4765 | 2.8421 | 3.1160 | 1.0924 | 3.8189 | 1.0920 | 2.9354 | 1.0924 | H5 | 2.4483 | 3.4132 | 1.0924 | 3.1160 | 2.9963 | 1.7632 | 4.1506 | 1.7752 | 3.3132 | H6 | 2.4483 | 3.4132 | 3.1160 | 1.0924 | 2.9963 | 4.1506 | 1.7632 | 3.3132 | 1.7752 | H7 | 2.4582 | 2.8074 | 1.0920 | 3.8189 | 1.7632 | 4.1506 | 4.7120 | 1.7755 | 3.9319 | H8 | 2.4582 | 2.8074 | 3.8189 | 1.0920 | 4.1506 | 1.7632 | 4.7120 | 3.9319 | 1.7755 | H9 | 2.4983 | 2.6945 | 1.0924 | 2.9354 | 1.7752 | 3.3132 | 1.7755 | 3.9319 | 2.6119 | H10 | 2.4983 | 2.6945 | 2.9354 | 1.0924 | 3.3132 | 1.7752 | 3.9319 | 1.7755 | 2.6119 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 109.055 | P1 | C3 | H7 | 109.802 | |
| P1 | C3 | H9 | 112.777 | P1 | C4 | H6 | 109.055 | |
| P1 | C4 | H8 | 109.802 | P1 | C4 | H10 | 112.777 | |
| H2 | P1 | C3 | 97.161 | H2 | P1 | C4 | 97.161 | |
| C3 | P1 | C4 | 99.395 | H5 | C3 | H7 | 107.640 | |
| H5 | C3 | H9 | 108.684 | H6 | C4 | H8 | 107.640 | |
| H6 | C4 | H10 | 108.684 | H7 | C3 | H9 | 108.746 | |
| H8 | C4 | H10 | 108.746 |