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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 | -305.887607 |
| Energy at 298.15K | -305.899183 |
| HF Energy | -305.280866 |
| Nuclear repulsion energy | 260.835355 |
| 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 | 3198 | 3042 | 11.81 | |||
| 2 | A | 3183 | 3028 | 26.90 | |||
| 3 | A | 3106 | 2954 | 48.88 | |||
| 4 | A | 3099 | 2948 | 54.37 | |||
| 5 | A | 3048 | 2899 | 39.48 | |||
| 6 | A | 2964 | 2820 | 62.55 | |||
| 7 | A | 1618 | 1539 | 0.56 | |||
| 8 | A | 1603 | 1525 | 5.13 | |||
| 9 | A | 1589 | 1512 | 11.49 | |||
| 10 | A | 1540 | 1465 | 0.70 | |||
| 11 | A | 1482 | 1409 | 17.04 | |||
| 12 | A | 1440 | 1370 | 34.61 | |||
| 13 | A | 1243 | 1182 | 3.88 | |||
| 14 | A | 1192 | 1134 | 5.41 | |||
| 15 | A | 1166 | 1109 | 22.55 | |||
| 16 | A | 1108 | 1054 | 23.58 | |||
| 17 | A | 1008 | 959 | 27.24 | |||
| 18 | A | 833 | 792 | 9.40 | |||
| 19 | A | 511 | 486 | 8.99 | |||
| 20 | A | 421 | 400 | 13.45 | |||
| 21 | A | 241 | 229 | 3.53 | |||
| 22 | A | 192 | 183 | 1.29 | |||
| 23 | A | 77 | 74 | 6.66 | |||
| 24 | A | 3183 | 3028 | 12.99 | |||
| 25 | A | 3173 | 3018 | 29.25 | |||
| 26 | A | 3100 | 2949 | 13.09 | |||
| 27 | A | 3047 | 2898 | 32.03 | |||
| 28 | A | 1618 | 1539 | 13.87 | |||
| 29 | A | 1593 | 1515 | 0.00 | |||
| 30 | A | 1589 | 1511 | 0.00 | |||
| 31 | A | 1543 | 1468 | 0.20 | |||
| 32 | A | 1426 | 1357 | 85.42 | |||
| 33 | A | 1206 | 1147 | 70.52 | |||
| 34 | A | 1189 | 1131 | 5.61 | |||
| 35 | A | 1178 | 1121 | 99.36 | |||
| 36 | A | 1051 | 1000 | 144.32 | |||
| 37 | A | 890 | 846 | 2.18 | |||
| 38 | A | 456 | 434 | 2.25 | |||
| 39 | A | 332 | 316 | 1.85 | |||
| 40 | A | 246 | 234 | 0.20 | |||
| 41 | A | 213 | 203 | 0.02 | |||
| 42 | A | 79 | 75 | 0.18 |
| A | B | C |
|---|---|---|
| 0.21514 | 0.07053 | 0.05974 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -0.464 | -0.555 | 1.140 |
| O2 | -0.464 | -0.555 | -1.140 |
| C3 | -0.464 | 0.263 | 2.363 |
| C4 | -0.464 | 0.263 | -2.363 |
| C5 | 0.081 | 0.162 | 0.000 |
| C6 | 1.614 | 0.100 | 0.000 |
| H7 | 0.550 | 0.494 | 2.715 |
| H8 | 0.550 | 0.494 | -2.715 |
| H9 | -0.977 | -0.339 | 3.113 |
| H10 | -0.977 | -0.339 | -3.113 |
| H11 | -1.007 | 1.207 | 2.215 |
| H12 | -1.007 | 1.207 | -2.215 |
| H13 | -0.270 | 1.211 | 0.000 |
| H14 | 1.899 | -0.955 | 0.000 |
| H15 | 2.024 | 0.590 | -0.888 |
| H16 | 2.024 | 0.590 | 0.888 |
| O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 2.2805 | 1.4709 | 3.5971 | 1.4528 | 2.4589 | 2.1462 | 4.1217 | 2.0504 | 4.2900 | 2.1343 | 3.8284 | 2.1109 | 2.6536 | 3.4077 | 2.7498 | O2 | 2.2805 | 3.5971 | 1.4709 | 1.4528 | 2.4589 | 4.1217 | 2.1462 | 4.2900 | 2.0504 | 3.8284 | 2.1343 | 2.1109 | 2.6536 | 2.7498 | 3.4077 | C3 | 1.4709 | 3.5971 | 4.7251 | 2.4266 | 3.1505 | 1.0972 | 5.1826 | 1.0908 | 5.5328 | 1.0990 | 4.7050 | 2.5528 | 3.5562 | 4.1062 | 2.9099 | C4 | 3.5971 | 1.4709 | 4.7251 | 2.4266 | 3.1505 | 5.1826 | 1.0972 | 5.5328 | 1.0908 | 4.7050 | 1.0990 | 2.5528 | 3.5562 | 2.9099 | 4.1062 | C5 | 1.4528 | 1.4528 | 2.4266 | 2.4266 | 1.5344 | 2.7750 | 2.7750 | 3.3262 | 3.3262 | 2.6798 | 2.6798 | 1.1064 | 2.1332 | 2.1786 | 2.1786 | C6 | 2.4589 | 2.4589 | 3.1505 | 3.1505 | 1.5344 | 2.9427 | 2.9427 | 4.0745 | 4.0745 | 3.6056 | 3.6056 | 2.1875 | 1.0920 | 1.0939 | 1.0939 | H7 | 2.1462 | 4.1217 | 1.0972 | 5.1826 | 2.7750 | 2.9427 | 5.4298 | 1.7841 | 6.0822 | 1.7835 | 5.2184 | 2.9252 | 3.3599 | 3.8942 | 2.3494 | H8 | 4.1217 | 2.1462 | 5.1826 | 1.0972 | 2.7750 | 2.9427 | 5.4298 | 6.0822 | 1.7841 | 5.2184 | 1.7835 | 2.9252 | 3.3599 | 2.3494 | 3.8942 | H9 | 2.0504 | 4.2900 | 1.0908 | 5.5328 | 3.3262 | 4.0745 | 1.7841 | 6.0822 | 6.2268 | 1.7881 | 5.5479 | 3.5487 | 4.2833 | 5.0873 | 3.8497 | H10 | 4.2900 | 2.0504 | 5.5328 | 1.0908 | 3.3262 | 4.0745 | 6.0822 | 1.7841 | 6.2268 | 5.5479 | 1.7881 | 3.5487 | 4.2833 | 3.8497 | 5.0873 | H11 | 2.1343 | 3.8284 | 1.0990 | 4.7050 | 2.6798 | 3.6056 | 1.7835 | 5.2184 | 1.7881 | 5.5479 | 4.4295 | 2.3340 | 4.2451 | 4.3811 | 3.3654 | H12 | 3.8284 | 2.1343 | 4.7050 | 1.0990 | 2.6798 | 3.6056 | 5.2184 | 1.7835 | 5.5479 | 1.7881 | 4.4295 | 2.3340 | 4.2451 | 3.3654 | 4.3811 | H13 | 2.1109 | 2.1109 | 2.5528 | 2.5528 | 1.1064 | 2.1875 | 2.9252 | 2.9252 | 3.5487 | 3.5487 | 2.3340 | 2.3340 | 3.0650 | 2.5372 | 2.5372 | H14 | 2.6536 | 2.6536 | 3.5562 | 3.5562 | 2.1332 | 1.0920 | 3.3599 | 3.3599 | 4.2833 | 4.2833 | 4.2451 | 4.2451 | 3.0650 | 1.7857 | 1.7857 | H15 | 3.4077 | 2.7498 | 4.1062 | 2.9099 | 2.1786 | 1.0939 | 3.8942 | 2.3494 | 5.0873 | 3.8497 | 4.3811 | 3.3654 | 2.5372 | 1.7857 | 1.7763 | H16 | 2.7498 | 3.4077 | 2.9099 | 4.1062 | 2.1786 | 1.0939 | 2.3494 | 3.8942 | 3.8497 | 5.0873 | 3.3654 | 4.3811 | 2.5372 | 1.7857 | 1.7763 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C3 | H7 | 112.568 | O1 | C3 | H9 | 105.377 | |
| O1 | C3 | H11 | 111.473 | O1 | C5 | O2 | 103.416 | |
| O1 | C5 | C6 | 110.775 | O1 | C5 | H13 | 110.415 | |
| O2 | C4 | H8 | 112.568 | O2 | C4 | H10 | 105.377 | |
| O2 | C4 | H12 | 111.473 | O2 | C5 | C6 | 110.775 | |
| O2 | C5 | H13 | 110.415 | C3 | O1 | C5 | 112.192 | |
| C4 | O2 | C5 | 112.192 | C5 | C6 | H14 | 107.432 | |
| C5 | C6 | H15 | 110.864 | C5 | C6 | H16 | 110.864 | |
| C6 | C5 | H13 | 110.824 | H7 | C3 | H9 | 109.257 | |
| H7 | C3 | H11 | 108.603 | H8 | C4 | H10 | 109.257 | |
| H8 | C4 | H12 | 108.603 | H9 | C3 | H11 | 109.485 | |
| H10 | C4 | H12 | 109.485 | H14 | C6 | H15 | 109.549 | |
| H14 | C6 | H16 | 109.549 | H15 | C6 | H16 | 108.567 |
Electronic state