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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 | -196.115378 |
| Energy at 298.15K | -196.127609 |
| HF Energy | -195.161517 |
| Nuclear repulsion energy | 187.690049 |
| 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 | 3261 | 3261 | 156.26 | |||
| 2 | A | 3243 | 3243 | 25.96 | |||
| 3 | A | 3242 | 3242 | 41.06 | |||
| 4 | A | 3239 | 3239 | 19.76 | |||
| 5 | A | 3226 | 3226 | 52.70 | |||
| 6 | A | 3213 | 3213 | 72.04 | |||
| 7 | A | 3194 | 3194 | 53.82 | |||
| 8 | A | 3191 | 3191 | 11.82 | |||
| 9 | A | 3184 | 3184 | 43.18 | |||
| 10 | A | 3182 | 3182 | 26.02 | |||
| 11 | A | 1668 | 1668 | 0.03 | |||
| 12 | A | 1638 | 1638 | 0.76 | |||
| 13 | A | 1638 | 1638 | 1.02 | |||
| 14 | A | 1628 | 1628 | 3.60 | |||
| 15 | A | 1621 | 1621 | 0.02 | |||
| 16 | A | 1485 | 1485 | 0.27 | |||
| 17 | A | 1483 | 1483 | 0.34 | |||
| 18 | A | 1476 | 1476 | 0.03 | |||
| 19 | A | 1451 | 1451 | 0.42 | |||
| 20 | A | 1427 | 1427 | 0.02 | |||
| 21 | A | 1395 | 1395 | 0.85 | |||
| 22 | A | 1350 | 1350 | 0.59 | |||
| 23 | A | 1346 | 1346 | 0.24 | |||
| 24 | A | 1319 | 1319 | 0.52 | |||
| 25 | A | 1299 | 1299 | 0.01 | |||
| 26 | A | 1130 | 1130 | 0.01 | |||
| 27 | A | 1109 | 1109 | 0.01 | |||
| 28 | A | 1080 | 1080 | 0.38 | |||
| 29 | A | 1045 | 1045 | 0.90 | |||
| 30 | A | 968 | 968 | 1.59 | |||
| 31 | A | 963 | 963 | 1.48 | |||
| 32 | A | 938 | 938 | 0.22 | |||
| 33 | A | 937 | 937 | 0.33 | |||
| 34 | A | 884 | 884 | 0.12 | |||
| 35 | A | 824 | 824 | 0.45 | |||
| 36 | A | 661 | 661 | 0.06 | |||
| 37 | A | 587 | 587 | 0.62 | |||
| 38 | A | 281 | 281 | 0.00 | |||
| 39 | A | 31 | 31 | 0.00 |
| A | B | C |
|---|---|---|
| 0.21640 | 0.21623 | 0.12548 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.909 | -0.867 | 0.254 |
| C2 | -0.191 | 1.275 | 0.126 |
| C3 | -1.291 | 0.185 | 0.014 |
| C4 | -0.542 | -1.163 | -0.154 |
| C5 | 1.125 | 0.567 | -0.241 |
| H6 | -0.133 | 1.642 | 1.149 |
| H7 | -0.391 | 2.136 | -0.507 |
| H8 | -1.954 | 0.370 | -0.827 |
| H9 | -1.916 | 0.177 | 0.905 |
| H10 | -0.567 | -1.475 | -1.197 |
| H11 | -0.990 | -1.966 | 0.427 |
| H12 | 1.620 | -1.579 | -0.159 |
| H13 | 1.008 | -0.900 | 1.340 |
| H14 | 1.261 | 0.563 | -1.323 |
| H15 | 1.999 | 1.048 | 0.193 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.4111 | 2.4500 | 1.5364 | 1.5328 | 2.8607 | 3.3601 | 3.3008 | 3.0809 | 2.1574 | 2.2005 | 1.0880 | 1.0907 | 2.1578 | 2.2045 | C2 | 2.4111 | 1.5529 | 2.4786 | 1.5385 | 1.0888 | 1.0874 | 2.1990 | 2.1878 | 3.0746 | 3.3511 | 3.3921 | 2.7643 | 2.1713 | 2.2028 | C3 | 2.4500 | 1.5529 | 1.5503 | 2.4594 | 2.1805 | 2.2113 | 1.0874 | 1.0875 | 2.1784 | 2.2100 | 3.4080 | 2.8670 | 2.9058 | 3.4062 | C4 | 1.5364 | 2.4786 | 1.5503 | 2.4043 | 3.1200 | 3.3212 | 2.1896 | 2.1912 | 1.0892 | 1.0875 | 2.2024 | 2.1693 | 2.7561 | 3.3863 | C5 | 1.5328 | 1.5385 | 2.4594 | 2.4043 | 2.1614 | 2.1983 | 3.1403 | 3.2729 | 2.8191 | 3.3668 | 2.2043 | 2.1601 | 1.0905 | 1.0879 | H6 | 2.8607 | 1.0888 | 2.1805 | 3.1200 | 2.1614 | 1.7472 | 2.9735 | 2.3207 | 3.9258 | 3.7780 | 3.8940 | 2.7932 | 3.0367 | 2.4112 | H7 | 3.3601 | 1.0874 | 2.2113 | 3.3212 | 2.1983 | 1.7472 | 2.3797 | 2.8553 | 3.6808 | 4.2492 | 4.2394 | 3.8194 | 2.4236 | 2.7184 | H8 | 3.3008 | 2.1990 | 1.0874 | 2.1896 | 3.1403 | 2.9735 | 2.3797 | 1.7430 | 2.3374 | 2.8210 | 4.1253 | 3.8838 | 3.2583 | 4.1384 | H9 | 3.0809 | 2.1878 | 1.0875 | 2.1912 | 3.2729 | 2.3207 | 2.8553 | 1.7430 | 2.9942 | 2.3825 | 4.0888 | 3.1465 | 3.8990 | 4.0733 | H10 | 2.1574 | 3.0746 | 2.1784 | 1.0892 | 2.8191 | 3.9258 | 3.6808 | 2.3374 | 2.9942 | 1.7488 | 2.4233 | 3.0413 | 2.7402 | 3.8578 | H11 | 2.2005 | 3.3511 | 2.2100 | 1.0875 | 3.3668 | 3.7780 | 4.2492 | 2.8210 | 2.3825 | 1.7488 | 2.7029 | 2.4417 | 3.8108 | 4.2510 | H12 | 1.0880 | 3.3921 | 3.4080 | 2.2024 | 2.2043 | 3.8940 | 4.2394 | 4.1253 | 4.0888 | 2.4233 | 2.7029 | 1.7557 | 2.4640 | 2.6775 | H13 | 1.0907 | 2.7643 | 2.8670 | 2.1693 | 2.1601 | 2.7932 | 3.8194 | 3.8838 | 3.1465 | 3.0413 | 2.4417 | 1.7557 | 3.0487 | 2.4680 | H14 | 2.1578 | 2.1713 | 2.9058 | 2.7561 | 1.0905 | 3.0367 | 2.4236 | 3.2583 | 3.8990 | 2.7402 | 3.8108 | 2.4640 | 3.0487 | 1.7547 | H15 | 2.2045 | 2.2028 | 3.4062 | 3.3863 | 1.0879 | 2.4112 | 2.7184 | 4.1384 | 4.0733 | 3.8578 | 4.2510 | 2.6775 | 2.4680 | 1.7547 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | C3 | 105.072 | C1 | C4 | H10 | 109.325 | |
| C1 | C4 | H11 | 112.876 | C1 | C5 | C2 | 103.452 | |
| C1 | C5 | H14 | 109.530 | C1 | C5 | H15 | 113.441 | |
| C2 | C3 | C4 | 106.017 | C2 | C3 | H8 | 111.568 | |
| C2 | C3 | H9 | 110.672 | C2 | C5 | H14 | 110.196 | |
| C2 | C5 | H15 | 112.881 | C3 | C2 | C5 | 105.416 | |
| C3 | C2 | H6 | 110.013 | C3 | C2 | H7 | 112.559 | |
| C3 | C4 | H10 | 110.014 | C3 | C4 | H11 | 112.637 | |
| C4 | C1 | C5 | 103.143 | C4 | C1 | H12 | 112.998 | |
| C4 | C1 | H13 | 110.174 | C4 | C3 | H8 | 111.006 | |
| C4 | C3 | H9 | 111.123 | C5 | C1 | H12 | 113.420 | |
| C5 | C1 | H13 | 109.693 | C5 | C2 | H6 | 109.513 | |
| C5 | C2 | H7 | 112.547 | H6 | C2 | H7 | 106.802 | |
| H8 | C3 | H9 | 106.531 | H10 | C4 | H11 | 106.912 | |
| H12 | C1 | H13 | 107.385 | H14 | C5 | H15 | 107.317 |