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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 | -192.588640 |
| Energy at 298.15K | -192.595611 |
| HF Energy | -191.923853 |
| Nuclear repulsion energy | 123.423949 |
| 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 | 3807 | 3629 | ||||
| 2 | A | 3255 | 3102 | ||||
| 3 | A | 3239 | 3087 | ||||
| 4 | A | 3155 | 3007 | ||||
| 5 | A | 3143 | 2995 | ||||
| 6 | A | 3119 | 2973 | ||||
| 7 | A | 1512 | 1441 | ||||
| 8 | A | 1437 | 1370 | ||||
| 9 | A | 1417 | 1350 | ||||
| 10 | A | 1322 | 1260 | ||||
| 11 | A | 1236 | 1178 | ||||
| 12 | A | 1188 | 1133 | ||||
| 13 | A | 1185 | 1130 | ||||
| 14 | A | 1122 | 1069 | ||||
| 15 | A | 1059 | 1009 | ||||
| 16 | A | 1046 | 997 | ||||
| 17 | A | 991 | 945 | ||||
| 18 | A | 937 | 893 | ||||
| 19 | A | 832 | 793 | ||||
| 20 | A | 813 | 775 | ||||
| 21 | A | 752 | 717 | ||||
| 22 | A | 404 | 386 | ||||
| 23 | A | 400 | 382 | ||||
| 24 | A | 335 | 319 |
| A | B | C |
|---|---|---|
| 0.54767 | 0.22834 | 0.19669 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.243 | -0.014 | 0.488 |
| C2 | 0.913 | -0.750 | -0.137 |
| C3 | 0.889 | 0.781 | -0.139 |
| O4 | -1.466 | -0.113 | -0.200 |
| H5 | -0.313 | -0.016 | 1.587 |
| H6 | 1.628 | -1.264 | 0.517 |
| H7 | 0.697 | -1.247 | -1.090 |
| H8 | 1.585 | 1.318 | 0.517 |
| H9 | 0.670 | 1.268 | -1.098 |
| H10 | -1.897 | 0.748 | -0.102 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5063 | 1.5188 | 1.4061 | 1.1020 | 2.2496 | 2.2119 | 2.2620 | 2.2339 | 1.9142 | C2 | 1.5063 | 1.5310 | 2.4635 | 2.2402 | 1.0963 | 1.0962 | 2.2704 | 2.2476 | 3.1849 | C3 | 1.5188 | 1.5310 | 2.5192 | 2.2495 | 2.2706 | 2.2476 | 1.0969 | 1.0969 | 2.7860 | O4 | 1.4061 | 2.4635 | 2.5192 | 2.1289 | 3.3772 | 2.5990 | 3.4449 | 2.6971 | 0.9685 | H5 | 1.1020 | 2.2402 | 2.2495 | 2.1289 | 2.5437 | 3.1156 | 2.5546 | 3.1341 | 2.4382 | H6 | 2.2496 | 1.0963 | 2.2706 | 3.3772 | 2.5437 | 1.8572 | 2.5817 | 3.1511 | 4.1052 | H7 | 2.2119 | 1.0962 | 2.2476 | 2.5990 | 3.1156 | 1.8572 | 3.1539 | 2.5142 | 3.4185 | H8 | 2.2620 | 2.2704 | 1.0969 | 3.4449 | 2.5546 | 2.5817 | 3.1539 | 1.8563 | 3.5817 | H9 | 2.2339 | 2.2476 | 1.0969 | 2.6971 | 3.1341 | 3.1511 | 2.5142 | 1.8563 | 2.8019 | H10 | 1.9142 | 3.1849 | 2.7860 | 0.9685 | 2.4382 | 4.1052 | 3.4185 | 3.5817 | 2.8019 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.996 | C1 | C2 | H6 | 118.777 | |
| C1 | C2 | H7 | 115.500 | C1 | C3 | C2 | 59.195 | |
| C1 | C3 | H8 | 118.835 | C1 | C3 | H9 | 116.388 | |
| C1 | O4 | H10 | 105.959 | C2 | C1 | C3 | 60.809 | |
| C2 | C1 | O4 | 115.485 | C2 | C1 | H5 | 117.542 | |
| C2 | C3 | H8 | 118.591 | C2 | C3 | H9 | 116.613 | |
| C3 | C1 | O4 | 118.878 | C3 | C1 | H5 | 117.380 | |
| C3 | C2 | H6 | 118.656 | C3 | C2 | H7 | 116.656 | |
| O4 | C1 | H5 | 115.634 | H6 | C2 | H7 | 115.794 | |
| H8 | C3 | H9 | 115.586 |