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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 | -86.321921 |
| Energy at 298.15K | -86.329600 |
| HF Energy | -86.083938 |
| Nuclear repulsion energy | 60.776828 |
| 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' | 3148 | 3032 | 32.93 | |||
| 2 | A' | 3141 | 3025 | 34.92 | |||
| 3 | A' | 3028 | 2916 | 24.86 | |||
| 4 | A' | 2323 | 2238 | 115.50 | |||
| 5 | A' | 1515 | 1459 | 4.24 | |||
| 6 | A' | 1507 | 1451 | 17.99 | |||
| 7 | A' | 1416 | 1364 | 2.81 | |||
| 8 | A' | 1064 | 1025 | 31.64 | |||
| 9 | A' | 1018 | 981 | 38.42 | |||
| 10 | A' | 743 | 716 | 2.57 | |||
| 11 | A' | 640 | 616 | 1.79 | |||
| 12 | A' | 256 | 246 | 0.15 | |||
| 13 | A' | 179 | 172 | 0.15 | |||
| 14 | A" | 3148 | 3032 | 3.05 | |||
| 15 | A" | 3141 | 3025 | 10.05 | |||
| 16 | A" | 3031 | 2919 | 37.71 | |||
| 17 | A" | 1504 | 1449 | 10.02 | |||
| 18 | A" | 1494 | 1439 | 1.87 | |||
| 19 | A" | 1396 | 1344 | 4.06 | |||
| 20 | A" | 1065 | 1026 | 29.39 | |||
| 21 | A" | 895 | 862 | 1.58 | |||
| 22 | A" | 762 | 734 | 0.27 | |||
| 23 | A" | 688 | 663 | 11.65 | |||
| 24 | A" | 137 | 132 | 0.10 |
| A | B | C |
|---|---|---|
| 0.50002 | 0.21986 | 0.16850 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.040 | -0.693 | 0.000 |
| H2 | 1.379 | -0.957 | 0.000 |
| C3 | -0.040 | 0.551 | 1.464 |
| C4 | -0.040 | 0.551 | -1.464 |
| H5 | -1.049 | 0.981 | 1.578 |
| H6 | -1.049 | 0.981 | -1.578 |
| H7 | 0.213 | 0.017 | 2.396 |
| H8 | 0.213 | 0.017 | -2.396 |
| H9 | 0.685 | 1.370 | 1.316 |
| H10 | 0.685 | 1.370 | -1.316 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4432 | 1.9206 | 1.9206 | 2.5121 | 2.5121 | 2.5116 | 2.5116 | 2.5518 | 2.5518 | H2 | 1.4432 | 2.5354 | 2.5354 | 3.4844 | 3.4844 | 2.8369 | 2.8369 | 2.7617 | 2.7617 | C3 | 1.9206 | 2.5354 | 2.9276 | 1.1031 | 3.2336 | 1.1037 | 3.9048 | 1.1040 | 2.9870 | C4 | 1.9206 | 2.5354 | 2.9276 | 3.2336 | 1.1031 | 3.9048 | 1.1037 | 2.9870 | 1.1040 | H5 | 2.5121 | 3.4844 | 1.1031 | 3.2336 | 3.1560 | 1.7866 | 4.2797 | 1.7964 | 3.3958 | H6 | 2.5121 | 3.4844 | 3.2336 | 1.1031 | 3.1560 | 4.2797 | 1.7866 | 3.3958 | 1.7964 | H7 | 2.5116 | 2.8369 | 1.1037 | 3.9048 | 1.7866 | 4.2797 | 4.7921 | 1.7951 | 3.9789 | H8 | 2.5116 | 2.8369 | 3.9048 | 1.1037 | 4.2797 | 1.7866 | 4.7921 | 3.9789 | 1.7951 | H9 | 2.5518 | 2.7617 | 1.1040 | 2.9870 | 1.7964 | 3.3958 | 1.7951 | 3.9789 | 2.6313 | H10 | 2.5518 | 2.7617 | 2.9870 | 1.1040 | 3.3958 | 1.7964 | 3.9789 | 1.7951 | 2.6313 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 109.364 | P1 | C3 | H7 | 109.293 | |
| P1 | C3 | H9 | 112.225 | P1 | C4 | H6 | 109.364 | |
| P1 | C4 | H8 | 109.293 | P1 | C4 | H10 | 112.225 | |
| H2 | P1 | C3 | 96.803 | H2 | P1 | C4 | 96.803 | |
| C3 | P1 | C4 | 99.305 | H5 | C3 | H7 | 108.109 | |
| H5 | C3 | H9 | 108.963 | H6 | C4 | H8 | 108.109 | |
| H6 | C4 | H10 | 108.963 | H7 | C3 | H9 | 108.797 | |
| H8 | C4 | H10 | 108.797 |