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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 | -421.060965 |
| Energy at 298.15K | -421.068654 |
| HF Energy | -420.552497 |
| Nuclear repulsion energy | 111.813612 |
| 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' | 3153 | 3080 | ||||
| 2 | A' | 3148 | 3075 | ||||
| 3 | A' | 3058 | 2988 | ||||
| 4 | A' | 2407 | 2352 | ||||
| 5 | A' | 1525 | 1490 | ||||
| 6 | A' | 1524 | 1489 | ||||
| 7 | A' | 1400 | 1367 | ||||
| 8 | A' | 1047 | 1023 | ||||
| 9 | A' | 1006 | 983 | ||||
| 10 | A' | 735 | 718 | ||||
| 11 | A' | 681 | 665 | ||||
| 12 | A' | 262 | 256 | ||||
| 13 | A' | 194 | 189 | ||||
| 14 | A" | 3153 | 3080 | ||||
| 15 | A" | 3149 | 3076 | ||||
| 16 | A" | 3060 | 2990 | ||||
| 17 | A" | 1516 | 1481 | ||||
| 18 | A" | 1511 | 1476 | ||||
| 19 | A" | 1383 | 1351 | ||||
| 20 | A" | 1048 | 1023 | ||||
| 21 | A" | 871 | 851 | ||||
| 22 | A" | 738 | 721 | ||||
| 23 | A" | 725 | 709 | ||||
| 24 | A" | 182 | 177 |
| A | B | C |
|---|---|---|
| 0.51164 | 0.23005 | 0.17575 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.038 | -0.684 | 0.000 |
| H2 | 1.373 | -0.943 | 0.000 |
| C3 | -0.038 | 0.541 | 1.427 |
| C4 | -0.038 | 0.541 | -1.427 |
| H5 | -1.037 | 1.009 | 1.489 |
| H6 | -1.037 | 1.009 | -1.489 |
| H7 | 0.145 | 0.008 | 2.376 |
| H8 | 0.145 | 0.008 | -2.376 |
| H9 | 0.722 | 1.334 | 1.304 |
| H10 | 0.722 | 1.334 | -1.304 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4346 | 1.8802 | 1.8802 | 2.4663 | 2.4663 | 2.4816 | 2.4816 | 2.5193 | 2.5193 | H2 | 1.4346 | 2.4957 | 2.4957 | 3.4407 | 3.4407 | 2.8388 | 2.8388 | 2.7031 | 2.7031 | C3 | 1.8802 | 2.4957 | 2.8532 | 1.1053 | 3.1177 | 1.1045 | 3.8445 | 1.1047 | 2.9430 | C4 | 1.8802 | 2.4957 | 2.8532 | 3.1177 | 1.1053 | 3.8445 | 1.1045 | 2.9430 | 1.1047 | H5 | 2.4663 | 3.4407 | 1.1053 | 3.1177 | 2.9786 | 1.7853 | 4.1645 | 1.7983 | 3.3169 | H6 | 2.4663 | 3.4407 | 3.1177 | 1.1053 | 2.9786 | 4.1645 | 1.7853 | 3.3169 | 1.7983 | H7 | 2.4816 | 2.8388 | 1.1045 | 3.8445 | 1.7853 | 4.1645 | 4.7526 | 1.8001 | 3.9542 | H8 | 2.4816 | 2.8388 | 3.8445 | 1.1045 | 4.1645 | 1.7853 | 4.7526 | 3.9542 | 1.8001 | H9 | 2.5193 | 2.7031 | 1.1047 | 2.9430 | 1.7983 | 3.3169 | 1.8001 | 3.9542 | 2.6080 | H10 | 2.5193 | 2.7031 | 2.9430 | 1.1047 | 3.3169 | 1.7983 | 3.9542 | 1.8001 | 2.6080 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 108.601 | P1 | C3 | H7 | 109.747 | |
| P1 | C3 | H9 | 112.526 | P1 | C4 | H6 | 108.601 | |
| P1 | C4 | H8 | 109.747 | P1 | C4 | H10 | 112.526 | |
| H2 | P1 | C3 | 96.763 | H2 | P1 | C4 | 96.763 | |
| C3 | P1 | C4 | 98.706 | H5 | C3 | H7 | 107.784 | |
| H5 | C3 | H9 | 108.921 | H6 | C4 | H8 | 107.784 | |
| H6 | C4 | H10 | 108.921 | H7 | C3 | H9 | 109.145 | |
| H8 | C4 | H10 | 109.145 |