| |
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 | -303.529461 |
| Energy at 298.15K | |
| HF Energy | -302.682109 |
| Nuclear repulsion energy | 179.882038 |
| 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 | 3893 | 3627 | 69.88 | |||
| 2 | A | 3890 | 3624 | 92.72 | |||
| 3 | A | 3179 | 2962 | 10.94 | |||
| 4 | A | 3135 | 2921 | 23.67 | |||
| 5 | A | 1899 | 1769 | 327.72 | |||
| 6 | A | 1557 | 1451 | 7.78 | |||
| 7 | A | 1525 | 1420 | 1.76 | |||
| 8 | A | 1390 | 1295 | 145.57 | |||
| 9 | A | 1328 | 1237 | 32.52 | |||
| 10 | A | 1282 | 1194 | 0.47 | |||
| 11 | A | 1225 | 1141 | 153.01 | |||
| 12 | A | 1157 | 1077 | 209.61 | |||
| 13 | A | 1070 | 997 | 0.94 | |||
| 14 | A | 895 | 834 | 35.74 | |||
| 15 | A | 665 | 619 | 22.89 | |||
| 16 | A | 648 | 604 | 140.00 | |||
| 17 | A | 512 | 477 | 17.26 | |||
| 18 | A | 483 | 450 | 27.23 | |||
| 19 | A | 288 | 268 | 8.71 | |||
| 20 | A | 267 | 248 | 83.06 | |||
| 21 | A | 53i | 49i | 35.40 |
| A | B | C |
|---|---|---|
| 0.35699 | 0.13523 | 0.09990 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.736 | -0.746 | 0.015 |
| C2 | 0.518 | 0.102 | 0.000 |
| O3 | 1.632 | -0.644 | -0.011 |
| O4 | 0.502 | 1.311 | 0.009 |
| O5 | -1.891 | 0.048 | -0.015 |
| H6 | -0.699 | -1.421 | -0.841 |
| H7 | -0.714 | -1.360 | 0.918 |
| H8 | -1.623 | 0.973 | -0.025 |
| H9 | 2.396 | -0.053 | -0.007 |
| C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5141 | 2.3710 | 2.4006 | 1.4020 | 1.0913 | 1.0920 | 1.9347 | 3.2077 | C2 | 1.5141 | 1.3411 | 1.2086 | 2.4100 | 2.1238 | 2.1210 | 2.3112 | 1.8842 | O3 | 2.3710 | 1.3411 | 2.2578 | 3.5910 | 2.5941 | 2.6237 | 3.6346 | 0.9652 | O4 | 2.4006 | 1.2086 | 2.2578 | 2.7062 | 3.1032 | 3.0721 | 2.1517 | 2.3336 | O5 | 1.4020 | 2.4100 | 3.5910 | 2.7062 | 2.0649 | 2.0583 | 0.9635 | 4.2882 | H6 | 1.0913 | 2.1238 | 2.5941 | 3.1032 | 2.0649 | 1.7603 | 2.6933 | 3.4850 | H7 | 1.0920 | 2.1210 | 2.6237 | 3.0721 | 2.0583 | 1.7603 | 2.6753 | 3.4981 | H8 | 1.9347 | 2.3112 | 3.6346 | 2.1517 | 0.9635 | 2.6933 | 2.6753 | 4.1474 | H9 | 3.2077 | 1.8842 | 0.9652 | 2.3336 | 4.2882 | 3.4850 | 3.4981 | 4.1474 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 112.140 | C1 | C2 | O4 | 123.305 | |
| C1 | O5 | H8 | 108.318 | C2 | C1 | O5 | 111.414 | |
| C2 | C1 | H6 | 108.108 | C2 | C1 | H7 | 107.850 | |
| C2 | O3 | H9 | 108.466 | O3 | C2 | O4 | 124.552 | |
| O5 | C1 | H6 | 111.218 | O5 | C1 | H7 | 110.628 | |
| H6 | C1 | H7 | 107.462 |