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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 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -151.633098 |
| Energy at 298.15K | -151.637970 |
| HF Energy | -151.502315 |
| Nuclear repulsion energy | 73.083662 |
| 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 | 3896 | 3397 | 24.88 | |||
| 2 | A | 3555 | 3100 | 1.46 | |||
| 3 | A | 3521 | 3070 | 2.77 | |||
| 4 | A | 3435 | 2995 | 11.98 | |||
| 5 | A | 3358 | 2928 | 2.40 | |||
| 6 | A | 1733 | 1511 | 1.14 | |||
| 7 | A | 1719 | 1499 | 1.79 | |||
| 8 | A | 1655 | 1443 | 11.70 | |||
| 9 | A | 1595 | 1391 | 5.74 | |||
| 10 | A | 1482 | 1292 | 74.05 | |||
| 11 | A | 1306 | 1138 | 8.57 | |||
| 12 | A | 1174 | 1024 | 7.06 | |||
| 13 | A | 1152 | 1004 | 7.67 | |||
| 14 | A | 1011 | 882 | 2.83 | |||
| 15 | A | 737 | 642 | 4.49 | |||
| 16 | A | 417 | 364 | 28.12 | |||
| 17 | A | 401 | 350 | 49.64 | |||
| 18 | A | 138 | 120 | 1.26 |
| A | B | C |
|---|---|---|
| 1.45682 | 0.29948 | 0.26301 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.103 | 0.520 | -0.127 |
| C2 | 1.262 | -0.168 | 0.015 |
| O3 | -1.199 | -0.361 | 0.028 |
| H4 | -0.207 | 1.528 | 0.322 |
| H5 | 1.274 | -1.117 | -0.548 |
| H6 | 2.058 | 0.486 | -0.383 |
| H7 | 1.506 | -0.396 | 1.070 |
| H8 | -1.996 | 0.266 | -0.008 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5359 | 1.4142 | 1.1081 | 2.1803 | 2.1767 | 2.2058 | 1.9138 | C2 | 1.5359 | 2.4687 | 2.2644 | 1.1035 | 1.1036 | 1.1071 | 3.2874 | O3 | 1.4142 | 2.4687 | 2.1533 | 2.6490 | 3.3898 | 2.8993 | 1.0146 | H4 | 1.1081 | 2.2644 | 2.1533 | 3.1533 | 2.5909 | 2.6823 | 2.2147 | H5 | 2.1803 | 1.1035 | 2.6490 | 3.1533 | 1.7914 | 1.7870 | 3.5912 | H6 | 2.1767 | 1.1036 | 3.3898 | 2.5909 | 1.7914 | 1.7867 | 4.0776 | H7 | 2.2058 | 1.1071 | 2.8993 | 2.6823 | 1.7870 | 1.7867 | 3.7241 | H8 | 1.9138 | 3.2874 | 1.0146 | 2.2147 | 3.5912 | 4.0776 | 3.7241 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.323 | C1 | C2 | H6 | 110.033 | |
| C1 | C2 | H7 | 112.125 | C1 | O3 | H8 | 102.748 | |
| C2 | C1 | O3 | 113.546 | C2 | C1 | H4 | 116.916 | |
| O3 | C1 | H4 | 116.715 | H5 | C2 | H6 | 108.524 | |
| H5 | C2 | H7 | 107.879 | H6 | C2 | H7 | 107.845 |