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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 | -231.745957 |
| Energy at 298.15K | -231.754422 |
| HF Energy | -230.971908 |
| Nuclear repulsion energy | 174.011999 |
| 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 | 3371 | 3166 | 4.17 | |||
| 2 | A | 3263 | 3064 | 0.39 | |||
| 3 | A | 3243 | 3046 | 19.96 | |||
| 4 | A | 3230 | 3033 | 20.23 | |||
| 5 | A | 3215 | 3019 | 20.30 | |||
| 6 | A | 3148 | 2957 | 37.97 | |||
| 7 | A | 3132 | 2942 | 16.14 | |||
| 8 | A | 3090 | 2903 | 51.71 | |||
| 9 | A | 1726 | 1621 | 133.40 | |||
| 10 | A | 1570 | 1474 | 4.05 | |||
| 11 | A | 1548 | 1454 | 3.36 | |||
| 12 | A | 1531 | 1438 | 6.55 | |||
| 13 | A | 1480 | 1390 | 7.66 | |||
| 14 | A | 1459 | 1371 | 42.04 | |||
| 15 | A | 1426 | 1339 | 42.95 | |||
| 16 | A | 1365 | 1282 | 5.46 | |||
| 17 | A | 1328 | 1247 | 1.01 | |||
| 18 | A | 1241 | 1166 | 167.71 | |||
| 19 | A | 1204 | 1130 | 45.81 | |||
| 20 | A | 1170 | 1099 | 92.20 | |||
| 21 | A | 1120 | 1052 | 33.73 | |||
| 22 | A | 1008 | 946 | 14.00 | |||
| 23 | A | 977 | 917 | 37.60 | |||
| 24 | A | 874 | 821 | 7.72 | |||
| 25 | A | 841 | 790 | 0.73 | |||
| 26 | A | 819 | 769 | 58.39 | |||
| 27 | A | 719 | 676 | 6.77 | |||
| 28 | A | 500 | 470 | 1.63 | |||
| 29 | A | 442 | 415 | 1.93 | |||
| 30 | A | 263 | 247 | 0.69 | |||
| 31 | A | 224 | 210 | 1.04 | |||
| 32 | A | 88 | 83 | 2.91 | |||
| 33 | A | 80 | 75 | 2.54 |
| A | B | C |
|---|---|---|
| 0.79270 | 0.07890 | 0.07463 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -2.434 | -0.279 | 0.093 |
| H2 | -2.463 | -1.332 | 0.329 |
| H3 | -3.358 | 0.270 | 0.017 |
| C4 | -1.274 | 0.347 | -0.133 |
| H5 | -1.217 | 1.407 | -0.367 |
| O6 | -0.079 | -0.319 | -0.131 |
| C7 | 1.052 | 0.507 | 0.183 |
| H8 | 0.979 | 0.837 | 1.222 |
| H9 | 1.042 | 1.390 | -0.462 |
| C10 | 2.295 | -0.317 | -0.043 |
| H11 | 2.281 | -1.201 | 0.589 |
| H12 | 2.355 | -0.633 | -1.082 |
| H13 | 3.181 | 0.270 | 0.197 |
| C1 | H2 | H3 | C4 | H5 | O6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0788 | 1.0777 | 1.3372 | 2.1294 | 2.3662 | 3.5742 | 3.7639 | 3.8955 | 4.7317 | 4.8300 | 4.9443 | 5.6425 | H2 | 1.0788 | 1.8613 | 2.1079 | 3.0875 | 2.6305 | 3.9687 | 4.1648 | 4.5070 | 4.8793 | 4.7527 | 5.0689 | 5.8677 | H3 | 1.0777 | 1.8613 | 2.0903 | 2.4539 | 3.3350 | 4.4191 | 4.5366 | 4.5651 | 5.6843 | 5.8560 | 5.8879 | 6.5412 | C4 | 1.3372 | 2.1079 | 2.0903 | 1.0866 | 1.3687 | 2.3527 | 2.6743 | 2.5613 | 3.6323 | 3.9447 | 3.8780 | 4.4680 | H5 | 2.1294 | 3.0875 | 2.4539 | 1.0866 | 2.0808 | 2.5020 | 2.7698 | 2.2609 | 3.9263 | 4.4670 | 4.1756 | 4.5774 | O6 | 2.3662 | 2.6305 | 3.3350 | 1.3687 | 2.0808 | 1.4344 | 2.0699 | 2.0703 | 2.3758 | 2.6202 | 2.6324 | 3.3283 | C7 | 3.5742 | 3.9687 | 4.4191 | 2.3527 | 2.5020 | 1.4344 | 1.0931 | 1.0939 | 1.5091 | 2.1434 | 2.1444 | 2.1423 | H8 | 3.7639 | 4.1648 | 4.5366 | 2.6743 | 2.7698 | 2.0699 | 1.0931 | 1.7741 | 2.1606 | 2.5004 | 3.0604 | 2.4944 | H9 | 3.8955 | 4.5070 | 4.5651 | 2.5613 | 2.2609 | 2.0703 | 1.0939 | 1.7741 | 2.1594 | 3.0590 | 2.4905 | 2.5031 | C10 | 4.7317 | 4.8793 | 5.6843 | 3.6323 | 3.9263 | 2.3758 | 1.5091 | 2.1606 | 2.1594 | 1.0872 | 1.0873 | 1.0890 | H11 | 4.8300 | 4.7527 | 5.8560 | 3.9447 | 4.4670 | 2.6202 | 2.1434 | 2.5004 | 3.0590 | 1.0872 | 1.7672 | 1.7685 | H12 | 4.9443 | 5.0689 | 5.8879 | 3.8780 | 4.1756 | 2.6324 | 2.1444 | 3.0604 | 2.4905 | 1.0873 | 1.7672 | 1.7696 | H13 | 5.6425 | 5.8677 | 6.5412 | 4.4680 | 4.5774 | 3.3283 | 2.1423 | 2.4944 | 2.5031 | 1.0890 | 1.7685 | 1.7696 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | H5 | 122.602 | C1 | C4 | O6 | 121.959 | |
| H2 | C1 | H3 | 119.342 | H2 | C1 | C4 | 121.123 | |
| H3 | C1 | C4 | 119.519 | C4 | O6 | C7 | 114.117 | |
| H5 | C4 | O6 | 115.399 | O6 | C7 | H8 | 109.216 | |
| O6 | C7 | H9 | 109.196 | O6 | C7 | C10 | 107.612 | |
| C7 | C10 | H11 | 110.230 | C7 | C10 | H12 | 110.310 | |
| C7 | C10 | H13 | 110.038 | H8 | C7 | H9 | 108.419 | |
| H8 | C7 | C10 | 111.257 | H9 | C7 | C10 | 111.108 | |
| H11 | C10 | H12 | 108.714 | H11 | C10 | H13 | 108.704 | |
| H12 | C10 | H13 | 108.803 |