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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -233.959591 |
| Energy at 298.15K | -233.970814 |
| HF Energy | -233.084826 |
| Nuclear repulsion energy | 235.775956 |
| 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 | 3251 | 3082 | 22.94 | |||
| 2 | A | 3156 | 2991 | 42.22 | |||
| 3 | A | 3127 | 2964 | 25.21 | |||
| 4 | A | 3081 | 2921 | 18.18 | |||
| 5 | A | 3068 | 2908 | 27.50 | |||
| 6 | A | 3049 | 2890 | 19.95 | |||
| 7 | A | 1658 | 1572 | 3.12 | |||
| 8 | A | 1522 | 1442 | 7.78 | |||
| 9 | A | 1512 | 1433 | 0.70 | |||
| 10 | A | 1431 | 1357 | 3.51 | |||
| 11 | A | 1391 | 1319 | 4.10 | |||
| 12 | A | 1320 | 1252 | 0.56 | |||
| 13 | A | 1262 | 1196 | 0.25 | |||
| 14 | A | 1145 | 1085 | 0.72 | |||
| 15 | A | 1128 | 1069 | 0.85 | |||
| 16 | A | 1090 | 1033 | 3.52 | |||
| 17 | A | 995 | 944 | 1.02 | |||
| 18 | A | 950 | 900 | 5.30 | |||
| 19 | A | 846 | 801 | 1.42 | |||
| 20 | A | 703 | 666 | 42.09 | |||
| 21 | A | 568 | 539 | 3.92 | |||
| 22 | A | 429 | 407 | 0.72 | |||
| 23 | A | 129 | 122 | 0.04 | |||
| 24 | A | 3226 | 3058 | 5.42 | |||
| 25 | A | 3158 | 2993 | 24.23 | |||
| 26 | A | 3124 | 2961 | 27.47 | |||
| 27 | A | 3051 | 2892 | 37.61 | |||
| 28 | A | 1517 | 1438 | 2.95 | |||
| 29 | A | 1501 | 1423 | 1.84 | |||
| 30 | A | 1392 | 1319 | 0.30 | |||
| 31 | A | 1358 | 1287 | 2.54 | |||
| 32 | A | 1307 | 1239 | 3.82 | |||
| 33 | A | 1187 | 1125 | 0.04 | |||
| 34 | A | 1166 | 1105 | 2.17 | |||
| 35 | A | 1007 | 954 | 6.58 | |||
| 36 | A | 962 | 912 | 0.05 | |||
| 37 | A | 939 | 890 | 4.32 | |||
| 38 | A | 919 | 871 | 0.14 | |||
| 39 | A | 776 | 735 | 0.46 | |||
| 40 | A | 402 | 381 | 0.05 | |||
| 41 | A | 317 | 301 | 0.01 | |||
| 42 | A | 257 | 244 | 0.00 |
| A | B | C |
|---|---|---|
| 0.22885 | 0.10671 | 0.07892 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.233 | 2.100 | 0.000 |
| C2 | -0.377 | 0.708 | 0.000 |
| C3 | 0.015 | -0.148 | 1.223 |
| C4 | 0.015 | -0.148 | -1.223 |
| C5 | 0.015 | -1.549 | 0.669 |
| C6 | 0.015 | -1.549 | -0.669 |
| H7 | -0.072 | 2.665 | 0.883 |
| H8 | -0.072 | 2.665 | -0.883 |
| H9 | 1.324 | 2.036 | 0.000 |
| H10 | -1.467 | 0.798 | 0.000 |
| H11 | 1.014 | 0.120 | 1.590 |
| H12 | 1.014 | 0.120 | -1.590 |
| H13 | -0.680 | -0.017 | 2.055 |
| H14 | -0.680 | -0.017 | -2.055 |
| H15 | 0.055 | -2.433 | 1.293 |
| H16 | 0.055 | -2.433 | -1.293 |
| C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5195 | 2.5679 | 2.5679 | 3.7157 | 3.7157 | 1.0919 | 1.0919 | 1.0925 | 2.1421 | 2.6566 | 2.6566 | 3.0884 | 3.0884 | 4.7168 | 4.7168 | C2 | 1.5195 | 1.5434 | 1.5434 | 2.3865 | 2.3865 | 2.1680 | 2.1680 | 2.1579 | 1.0939 | 2.1930 | 2.1930 | 2.2003 | 2.2003 | 3.4243 | 3.4243 | C3 | 2.5679 | 1.5434 | 2.4457 | 1.5068 | 2.3538 | 2.8341 | 3.5145 | 2.8242 | 2.1419 | 1.0968 | 2.9971 | 1.0926 | 3.3536 | 2.2865 | 3.3993 | C4 | 2.5679 | 1.5434 | 2.4457 | 2.3538 | 1.5068 | 3.5145 | 2.8341 | 2.8242 | 2.1419 | 2.9971 | 1.0968 | 3.3536 | 1.0926 | 3.3993 | 2.2865 | C5 | 3.7157 | 2.3865 | 1.5068 | 2.3538 | 1.3370 | 4.2198 | 4.4909 | 3.8742 | 2.8550 | 2.1520 | 2.9806 | 2.1804 | 3.2016 | 1.0833 | 2.1523 | C6 | 3.7157 | 2.3865 | 2.3538 | 1.5068 | 1.3370 | 4.4909 | 4.2198 | 3.8742 | 2.8550 | 2.9806 | 2.1520 | 3.2016 | 2.1804 | 2.1523 | 1.0833 | H7 | 1.0919 | 2.1680 | 2.8341 | 3.5145 | 4.2198 | 4.4909 | 1.7663 | 1.7676 | 2.4925 | 2.8555 | 3.7111 | 2.9888 | 4.0241 | 5.1154 | 5.5440 | H8 | 1.0919 | 2.1680 | 3.5145 | 2.8341 | 4.4909 | 4.2198 | 1.7663 | 1.7676 | 2.4925 | 3.7111 | 2.8555 | 4.0241 | 2.9888 | 5.5440 | 5.1154 | H9 | 1.0925 | 2.1579 | 2.8242 | 2.8242 | 3.8742 | 3.8742 | 1.7676 | 1.7676 | 3.0538 | 2.5093 | 2.5093 | 3.5290 | 3.5290 | 4.8221 | 4.8221 | H10 | 2.1421 | 1.0939 | 2.1419 | 2.1419 | 2.8550 | 2.8550 | 2.4925 | 2.4925 | 3.0538 | 3.0238 | 3.0238 | 2.3467 | 2.3467 | 3.7981 | 3.7981 | H11 | 2.6566 | 2.1930 | 1.0968 | 2.9971 | 2.1520 | 2.9806 | 2.8555 | 3.7111 | 2.5093 | 3.0238 | 3.1808 | 1.7616 | 4.0222 | 2.7428 | 3.9688 | H12 | 2.6566 | 2.1930 | 2.9971 | 1.0968 | 2.9806 | 2.1520 | 3.7111 | 2.8555 | 2.5093 | 3.0238 | 3.1808 | 4.0222 | 1.7616 | 3.9688 | 2.7428 | H13 | 3.0884 | 2.2003 | 1.0926 | 3.3536 | 2.1804 | 3.2016 | 2.9888 | 4.0241 | 3.5290 | 2.3467 | 1.7616 | 4.0222 | 4.1105 | 2.6378 | 4.1942 | H14 | 3.0884 | 2.2003 | 3.3536 | 1.0926 | 3.2016 | 2.1804 | 4.0241 | 2.9888 | 3.5290 | 2.3467 | 4.0222 | 1.7616 | 4.1105 | 4.1942 | 2.6378 | H15 | 4.7168 | 3.4243 | 2.2865 | 3.3993 | 1.0833 | 2.1523 | 5.1154 | 5.5440 | 4.8221 | 3.7981 | 2.7428 | 3.9688 | 2.6378 | 4.1942 | 2.5869 | H16 | 4.7168 | 3.4243 | 3.3993 | 2.2865 | 2.1523 | 1.0833 | 5.5440 | 5.1154 | 4.8221 | 3.7981 | 3.9688 | 2.7428 | 4.1942 | 2.6378 | 2.5869 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 113.933 | H1 | C2 | C7 | 28.012 | |
| C2 | C4 | H3 | 37.598 | C2 | C4 | C10 | 29.171 | |
| C2 | C7 | H5 | 23.248 | C2 | C7 | H6 | 10.063 | |
| C2 | C7 | C12 | 31.886 | H3 | C4 | C10 | 55.184 | |
| C4 | C2 | C7 | 141.945 | C4 | C10 | H8 | 74.973 | |
| C4 | C10 | H9 | 63.009 | C4 | C10 | C12 | 14.720 | |
| H5 | C7 | H6 | 17.298 | H5 | C7 | C12 | 43.563 | |
| H6 | C7 | C12 | 28.441 | C7 | C12 | C10 | 41.907 | |
| C7 | C12 | H11 | 48.200 | C7 | C12 | C16 | 117.631 | |
| H8 | C10 | H9 | 35.368 | H8 | C10 | C12 | 61.458 | |
| H9 | C10 | C12 | 48.769 | C10 | C12 | H11 | 58.267 | |
| C10 | C12 | C16 | 82.236 | H11 | C12 | C16 | 83.785 | |
| C12 | C16 | H13 | 67.144 | C12 | C16 | H14 | 38.159 | |
| C12 | C16 | H15 | 96.215 | H13 | C16 | H14 | 69.764 | |
| H13 | C16 | H15 | 37.021 | H14 | C16 | H15 | 106.786 |