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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.597957 |
| Energy at 298.15K | -192.604936 |
| HF Energy | -191.924105 |
| Nuclear repulsion energy | 123.531106 |
| 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 | 3811 | 3654 | ||||
| 2 | A | 3261 | 3128 | ||||
| 3 | A | 3245 | 3112 | ||||
| 4 | A | 3161 | 3031 | ||||
| 5 | A | 3149 | 3019 | ||||
| 6 | A | 3125 | 2997 | ||||
| 7 | A | 1515 | 1452 | ||||
| 8 | A | 1439 | 1380 | ||||
| 9 | A | 1419 | 1361 | ||||
| 10 | A | 1323 | 1269 | ||||
| 11 | A | 1238 | 1187 | ||||
| 12 | A | 1190 | 1141 | ||||
| 13 | A | 1186 | 1137 | ||||
| 14 | A | 1124 | 1078 | ||||
| 15 | A | 1060 | 1017 | ||||
| 16 | A | 1047 | 1004 | ||||
| 17 | A | 993 | 952 | ||||
| 18 | A | 940 | 901 | ||||
| 19 | A | 833 | 799 | ||||
| 20 | A | 814 | 781 | ||||
| 21 | A | 753 | 722 | ||||
| 22 | A | 406 | 389 | ||||
| 23 | A | 401 | 385 | ||||
| 24 | A | 336 | 322 |
| A | B | C |
|---|---|---|
| 0.54847 | 0.22881 | 0.19709 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.242 | -0.014 | 0.488 |
| C2 | 0.913 | -0.749 | -0.137 |
| C3 | 0.887 | 0.781 | -0.139 |
| O4 | -1.464 | -0.113 | -0.200 |
| H5 | -0.314 | -0.017 | 1.586 |
| H6 | 1.628 | -1.261 | 0.516 |
| H7 | 0.697 | -1.247 | -1.089 |
| H8 | 1.584 | 1.317 | 0.516 |
| H9 | 0.667 | 1.266 | -1.097 |
| H10 | -1.898 | 0.746 | -0.099 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5049 | 1.5170 | 1.4054 | 1.1010 | 2.2476 | 2.2103 | 2.2599 | 2.2308 | 1.9137 | C2 | 1.5049 | 1.5300 | 2.4609 | 2.2386 | 1.0953 | 1.0952 | 2.2681 | 2.2456 | 3.1837 | C3 | 1.5170 | 1.5300 | 2.5161 | 2.2491 | 2.2685 | 2.2467 | 1.0960 | 1.0959 | 2.7857 | O4 | 1.4054 | 2.4609 | 2.5161 | 2.1267 | 3.3744 | 2.5964 | 3.4417 | 2.6919 | 0.9680 | H5 | 1.1010 | 2.2386 | 2.2491 | 2.1267 | 2.5423 | 3.1126 | 2.5551 | 3.1318 | 2.4350 | H6 | 2.2476 | 1.0953 | 2.2685 | 3.3744 | 2.5423 | 1.8550 | 2.5783 | 3.1482 | 4.1029 | H7 | 2.2103 | 1.0952 | 2.2467 | 2.5964 | 3.1126 | 1.8550 | 3.1515 | 2.5132 | 3.4179 | H8 | 2.2599 | 2.2681 | 1.0960 | 3.4417 | 2.5551 | 2.5783 | 3.1515 | 1.8553 | 3.5811 | H9 | 2.2308 | 2.2456 | 1.0959 | 2.6919 | 3.1318 | 3.1482 | 2.5132 | 1.8553 | 2.8009 | H10 | 1.9137 | 3.1837 | 2.7857 | 0.9680 | 2.4350 | 4.1029 | 3.4179 | 3.5811 | 2.8009 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.973 | C1 | C2 | H6 | 118.789 | |
| C1 | C2 | H7 | 115.539 | C1 | C3 | C2 | 59.192 | |
| C1 | C3 | H8 | 118.854 | C1 | C3 | H9 | 116.323 | |
| C1 | O4 | H10 | 106.001 | C2 | C1 | C3 | 60.834 | |
| C2 | C1 | O4 | 115.430 | C2 | C1 | H5 | 117.588 | |
| C2 | C3 | H8 | 118.541 | C2 | C3 | H9 | 116.592 | |
| C3 | C1 | O4 | 118.806 | C3 | C1 | H5 | 117.548 | |
| C3 | C2 | H6 | 118.625 | C3 | C2 | H7 | 116.730 | |
| O4 | C1 | H5 | 115.566 | H6 | C2 | H7 | 115.746 | |
| H8 | C3 | H9 | 115.656 |