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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 | -194.397637 |
| Energy at 298.15K | -194.406556 |
| HF Energy | -193.896714 |
| Nuclear repulsion energy | 168.856647 |
| 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' | 3195 | 3066 | 29.46 | |||
| 2 | A' | 3089 | 2964 | 55.21 | |||
| 3 | A' | 3054 | 2930 | 45.37 | |||
| 4 | A' | 3035 | 2912 | 19.28 | |||
| 5 | A' | 3010 | 2888 | 16.39 | |||
| 6 | A' | 1687 | 1619 | 0.60 | |||
| 7 | A' | 1568 | 1505 | 1.27 | |||
| 8 | A' | 1548 | 1485 | 0.90 | |||
| 9 | A' | 1366 | 1310 | 1.10 | |||
| 10 | A' | 1261 | 1210 | 1.10 | |||
| 11 | A' | 1168 | 1120 | 0.03 | |||
| 12 | A' | 1107 | 1062 | 5.92 | |||
| 13 | A' | 984 | 944 | 1.03 | |||
| 14 | A' | 900 | 863 | 0.41 | |||
| 15 | A' | 832 | 798 | 0.41 | |||
| 16 | A' | 723 | 693 | 26.41 | |||
| 17 | A' | 648 | 622 | 18.88 | |||
| 18 | A' | 106 | 102 | 0.13 | |||
| 19 | A" | 3165 | 3036 | 9.36 | |||
| 20 | A" | 3051 | 2927 | 15.01 | |||
| 21 | A" | 3010 | 2888 | 61.60 | |||
| 22 | A" | 1558 | 1495 | 1.40 | |||
| 23 | A" | 1407 | 1350 | 1.14 | |||
| 24 | A" | 1367 | 1312 | 0.69 | |||
| 25 | A" | 1343 | 1289 | 0.83 | |||
| 26 | A" | 1257 | 1206 | 0.00 | |||
| 27 | A" | 1185 | 1137 | 0.34 | |||
| 28 | A" | 1060 | 1017 | 0.33 | |||
| 29 | A" | 965 | 926 | 0.19 | |||
| 30 | A" | 927 | 890 | 2.40 | |||
| 31 | A" | 910 | 873 | 3.03 | |||
| 32 | A" | 791 | 759 | 0.22 | |||
| 33 | A" | 387 | 371 | 0.02 |
| A | B | C |
|---|---|---|
| 0.23724 | 0.23434 | 0.12717 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.210 | -1.234 | 0.000 |
| C2 | -0.055 | -0.326 | 1.257 |
| C3 | -0.055 | -0.326 | -1.257 |
| C4 | -0.055 | 1.091 | 0.676 |
| C5 | -0.055 | 1.091 | -0.676 |
| H6 | 1.260 | -1.571 | 0.000 |
| H7 | -0.426 | -2.134 | 0.000 |
| H8 | -1.027 | -0.559 | 1.729 |
| H9 | -1.027 | -0.559 | -1.729 |
| H10 | -0.080 | 1.982 | 1.308 |
| H11 | -0.080 | 1.982 | -1.308 |
| H12 | 0.719 | -0.464 | -2.032 |
| H13 | 0.719 | -0.464 | 2.032 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5736 | 1.5736 | 2.4362 | 2.4362 | 1.1029 | 1.1016 | 2.2310 | 2.2310 | 3.4840 | 3.4840 | 2.2322 | 2.2322 | C2 | 1.5736 | 2.5149 | 1.5318 | 2.3972 | 2.2046 | 2.2333 | 1.1060 | 3.1499 | 2.3084 | 3.4507 | 3.3824 | 1.1037 | C3 | 1.5736 | 2.5149 | 2.3972 | 1.5318 | 2.2046 | 2.2333 | 3.1499 | 1.1060 | 3.4507 | 2.3084 | 1.1037 | 3.3824 | C4 | 2.4362 | 1.5318 | 2.3972 | 1.3520 | 3.0453 | 3.3160 | 2.1863 | 3.0751 | 1.0923 | 2.1749 | 3.2176 | 2.2040 | C5 | 2.4362 | 2.3972 | 1.5318 | 1.3520 | 3.0453 | 3.3160 | 3.0751 | 2.1863 | 2.1749 | 1.0923 | 2.2040 | 3.2176 | H6 | 1.1029 | 2.2046 | 2.2046 | 3.0453 | 3.0453 | 1.7774 | 3.0409 | 3.0409 | 4.0161 | 4.0161 | 2.3768 | 2.3768 | H7 | 1.1016 | 2.2333 | 2.2333 | 3.3160 | 3.3160 | 1.7774 | 2.4150 | 2.4150 | 4.3324 | 4.3324 | 2.8686 | 2.8686 | H8 | 2.2310 | 1.1060 | 3.1499 | 2.1863 | 3.0751 | 3.0409 | 2.4150 | 3.4589 | 2.7445 | 4.0720 | 4.1484 | 1.7748 | H9 | 2.2310 | 3.1499 | 1.1060 | 3.0751 | 2.1863 | 3.0409 | 2.4150 | 3.4589 | 4.0720 | 2.7445 | 1.7748 | 4.1484 | H10 | 3.4840 | 2.3084 | 3.4507 | 1.0923 | 2.1749 | 4.0161 | 4.3324 | 2.7445 | 4.0720 | 2.6161 | 4.2166 | 2.6731 | H11 | 3.4840 | 3.4507 | 2.3084 | 2.1749 | 1.0923 | 4.0161 | 4.3324 | 4.0720 | 2.7445 | 2.6161 | 2.6731 | 4.2166 | H12 | 2.2322 | 3.3824 | 1.1037 | 3.2176 | 2.2040 | 2.3768 | 2.8686 | 4.1484 | 1.7748 | 4.2166 | 2.6731 | 4.0649 | H13 | 2.2322 | 1.1037 | 3.3824 | 2.2040 | 3.2176 | 2.3768 | 2.8686 | 1.7748 | 4.1484 | 2.6731 | 4.2166 | 4.0649 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 103.341 | C1 | C2 | H8 | 111.536 | |
| C1 | C2 | H13 | 111.772 | C1 | C3 | C5 | 103.341 | |
| C1 | C3 | H9 | 111.536 | C1 | C3 | H12 | 111.772 | |
| C2 | C1 | C3 | 106.080 | C2 | C1 | H6 | 109.658 | |
| C2 | C1 | H7 | 111.985 | C2 | C4 | C5 | 112.308 | |
| C2 | C4 | H10 | 122.318 | C3 | C1 | H6 | 109.658 | |
| C3 | C1 | H7 | 111.985 | C3 | C5 | C4 | 112.308 | |
| C3 | C5 | H11 | 122.318 | C4 | C2 | H8 | 110.927 | |
| C4 | C2 | H13 | 112.489 | C4 | C5 | H11 | 125.353 | |
| C5 | C3 | H9 | 110.927 | C5 | C3 | H12 | 112.489 | |
| C5 | C4 | H10 | 125.353 | H6 | C1 | H7 | 107.470 | |
| H8 | C2 | H13 | 106.870 | H9 | C3 | H12 | 106.870 |
Electronic state