| |
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 | -308.031731 |
| Energy at 298.15K | |
| HF Energy | -307.005765 |
| Nuclear repulsion energy | 266.807708 |
| 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' | 3244 | 3022 | 30.29 | |||
| 2 | A' | 3240 | 3018 | 9.67 | |||
| 3 | A' | 3162 | 2946 | 96.54 | |||
| 4 | A' | 3137 | 2922 | 7.62 | |||
| 5 | A' | 3096 | 2884 | 61.38 | |||
| 6 | A' | 3028 | 2821 | 53.54 | |||
| 7 | A' | 1571 | 1464 | 2.91 | |||
| 8 | A' | 1559 | 1453 | 4.99 | |||
| 9 | A' | 1544 | 1438 | 11.79 | |||
| 10 | A' | 1530 | 1425 | 3.61 | |||
| 11 | A' | 1469 | 1368 | 55.69 | |||
| 12 | A' | 1428 | 1330 | 11.34 | |||
| 13 | A' | 1306 | 1217 | 24.93 | |||
| 14 | A' | 1219 | 1136 | 35.75 | |||
| 15 | A' | 1205 | 1123 | 8.68 | |||
| 16 | A' | 1167 | 1087 | 3.60 | |||
| 17 | A' | 1114 | 1037 | 41.91 | |||
| 18 | A' | 876 | 816 | 8.28 | |||
| 19 | A' | 547 | 510 | 8.46 | |||
| 20 | A' | 455 | 424 | 12.97 | |||
| 21 | A' | 264 | 246 | 3.00 | |||
| 22 | A' | 183 | 171 | 2.17 | |||
| 23 | A' | 57 | 53 | 4.98 | |||
| 24 | A" | 3244 | 3022 | 22.28 | |||
| 25 | A" | 3221 | 3000 | 32.38 | |||
| 26 | A" | 3161 | 2944 | 9.96 | |||
| 27 | A" | 3094 | 2882 | 55.42 | |||
| 28 | A" | 1570 | 1463 | 9.25 | |||
| 29 | A" | 1551 | 1445 | 0.00 | |||
| 30 | A" | 1541 | 1436 | 3.14 | |||
| 31 | A" | 1531 | 1426 | 0.20 | |||
| 32 | A" | 1449 | 1350 | 74.48 | |||
| 33 | A" | 1261 | 1175 | 199.73 | |||
| 34 | A" | 1211 | 1128 | 4.87 | |||
| 35 | A" | 1206 | 1124 | 154.56 | |||
| 36 | A" | 1119 | 1043 | 38.89 | |||
| 37 | A" | 956 | 890 | 4.71 | |||
| 38 | A" | 478 | 446 | 1.29 | |||
| 39 | A" | 361 | 336 | 1.27 | |||
| 40 | A" | 245 | 228 | 0.01 | |||
| 41 | A" | 208 | 194 | 0.08 | |||
| 42 | A" | 12i | 11i | 0.28 |
| A | B | C |
|---|---|---|
| 0.21666 | 0.07506 | 0.06279 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -0.484 | -0.473 | 1.113 |
| O2 | -0.484 | -0.473 | -1.113 |
| C3 | -0.484 | 0.339 | 2.265 |
| C4 | -0.484 | 0.339 | -2.265 |
| C5 | 0.134 | 0.110 | 0.000 |
| C6 | 1.633 | -0.157 | 0.000 |
| H7 | 0.526 | 0.540 | 2.632 |
| H8 | 0.526 | 0.540 | -2.632 |
| H9 | -1.029 | -0.205 | 3.030 |
| H10 | -1.029 | -0.205 | -3.030 |
| H11 | -0.987 | 1.293 | 2.081 |
| H12 | -0.987 | 1.293 | -2.081 |
| H13 | -0.059 | 1.196 | 0.000 |
| H14 | 1.789 | -1.233 | 0.000 |
| H15 | 2.103 | 0.274 | -0.882 |
| H16 | 2.103 | 0.274 | 0.882 |
| O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 2.2263 | 1.4090 | 3.4741 | 1.4004 | 2.4123 | 2.0867 | 4.0094 | 2.0103 | 4.1870 | 2.0754 | 3.6840 | 2.0500 | 2.6424 | 3.3518 | 2.7031 | O2 | 2.2263 | 3.4741 | 1.4090 | 1.4004 | 2.4123 | 4.0094 | 2.0867 | 4.1870 | 2.0103 | 3.6840 | 2.0754 | 2.0500 | 2.6424 | 2.7031 | 3.3518 | C3 | 1.4090 | 3.4741 | 4.5297 | 2.3589 | 3.1394 | 1.0934 | 5.0044 | 1.0852 | 5.3502 | 1.0941 | 4.4775 | 2.4585 | 3.5728 | 4.0748 | 2.9345 | C4 | 3.4741 | 1.4090 | 4.5297 | 2.3589 | 3.1394 | 5.0044 | 1.0934 | 5.3502 | 1.0852 | 4.4775 | 1.0941 | 2.4585 | 3.5728 | 2.9345 | 4.0748 | C5 | 1.4004 | 1.4004 | 2.3589 | 2.3589 | 1.5220 | 2.6959 | 2.6959 | 3.2605 | 3.2605 | 2.6429 | 2.6429 | 1.1021 | 2.1309 | 2.1641 | 2.1641 | C6 | 2.4123 | 2.4123 | 3.1394 | 3.1394 | 1.5220 | 2.9395 | 2.9395 | 4.0329 | 4.0329 | 3.6459 | 3.6459 | 2.1655 | 1.0872 | 1.0889 | 1.0889 | H7 | 2.0867 | 4.0094 | 1.0934 | 5.0044 | 2.6959 | 2.9395 | 5.2649 | 1.7693 | 5.9188 | 1.7772 | 5.0068 | 2.7750 | 3.4159 | 3.8617 | 2.3713 | H8 | 4.0094 | 2.0867 | 5.0044 | 1.0934 | 2.6959 | 2.9395 | 5.2649 | 5.9188 | 1.7693 | 5.0068 | 1.7772 | 2.7750 | 3.4159 | 2.3713 | 3.8617 | H9 | 2.0103 | 4.1870 | 1.0852 | 5.3502 | 3.2605 | 4.0329 | 1.7693 | 5.9188 | 6.0593 | 1.7741 | 5.3257 | 3.4758 | 4.2630 | 5.0343 | 3.8279 | H10 | 4.1870 | 2.0103 | 5.3502 | 1.0852 | 3.2605 | 4.0329 | 5.9188 | 1.7693 | 6.0593 | 5.3257 | 1.7741 | 3.4758 | 4.2630 | 3.8279 | 5.0343 | H11 | 2.0754 | 3.6840 | 1.0941 | 4.4775 | 2.6429 | 3.6459 | 1.7772 | 5.0068 | 1.7741 | 5.3257 | 4.1615 | 2.2803 | 4.2909 | 4.4007 | 3.4675 | H12 | 3.6840 | 2.0754 | 4.4775 | 1.0941 | 2.6429 | 3.6459 | 5.0068 | 1.7772 | 5.3257 | 1.7741 | 4.1615 | 2.2803 | 4.2909 | 3.4675 | 4.4007 | H13 | 2.0500 | 2.0500 | 2.4585 | 2.4585 | 1.1021 | 2.1655 | 2.7750 | 2.7750 | 3.4758 | 3.4758 | 2.2803 | 2.2803 | 3.0511 | 2.5105 | 2.5105 | H14 | 2.6424 | 2.6424 | 3.5728 | 3.5728 | 2.1309 | 1.0872 | 3.4159 | 3.4159 | 4.2630 | 4.2630 | 4.2909 | 4.2909 | 3.0511 | 1.7742 | 1.7742 | H15 | 3.3518 | 2.7031 | 4.0748 | 2.9345 | 2.1641 | 1.0889 | 3.8617 | 2.3713 | 5.0343 | 3.8279 | 4.4007 | 3.4675 | 2.5105 | 1.7742 | 1.7645 | H16 | 2.7031 | 3.3518 | 2.9345 | 4.0748 | 2.1641 | 1.0889 | 2.3713 | 3.8617 | 3.8279 | 5.0343 | 3.4675 | 4.4007 | 2.5105 | 1.7742 | 1.7645 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C3 | H7 | 112.389 | O1 | C3 | H9 | 106.697 | |
| O1 | C3 | H11 | 111.400 | O1 | C5 | O2 | 105.279 | |
| O1 | C5 | C6 | 111.201 | O1 | C5 | H13 | 109.421 | |
| O2 | C4 | H8 | 112.389 | O2 | C4 | H10 | 106.697 | |
| O2 | C4 | H12 | 111.400 | O2 | C5 | C6 | 111.201 | |
| O2 | C5 | H13 | 109.421 | C3 | O1 | C5 | 114.201 | |
| C4 | O2 | C5 | 114.201 | C5 | C6 | H14 | 108.357 | |
| C5 | C6 | H15 | 110.873 | C5 | C6 | H16 | 110.873 | |
| C6 | C5 | H13 | 110.194 | H7 | C3 | H9 | 108.609 | |
| H7 | C3 | H11 | 108.664 | H8 | C4 | H10 | 108.609 | |
| H8 | C4 | H12 | 108.664 | H9 | C3 | H11 | 108.987 | |
| H10 | C4 | H12 | 108.987 | H14 | C6 | H15 | 109.238 | |
| H14 | C6 | H16 | 109.238 | H15 | C6 | H16 | 108.237 |