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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 | -192.795134 |
| Energy at 298.15K | -192.802158 |
| HF Energy | -191.984837 |
| Nuclear repulsion energy | 125.149604 |
| 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 | 3862 | 3667 | 37.25 | |||
| 2 | A | 3302 | 3135 | 5.32 | |||
| 3 | A | 3287 | 3121 | 1.51 | |||
| 4 | A | 3214 | 3052 | 3.18 | |||
| 5 | A | 3206 | 3043 | 8.15 | |||
| 6 | A | 3192 | 3031 | 23.02 | |||
| 7 | A | 1531 | 1453 | 16.88 | |||
| 8 | A | 1474 | 1400 | 2.68 | |||
| 9 | A | 1439 | 1366 | 8.14 | |||
| 10 | A | 1313 | 1247 | 53.81 | |||
| 11 | A | 1259 | 1195 | 65.21 | |||
| 12 | A | 1210 | 1149 | 9.05 | |||
| 13 | A | 1208 | 1147 | 0.78 | |||
| 14 | A | 1146 | 1088 | 1.01 | |||
| 15 | A | 1069 | 1015 | 1.87 | |||
| 16 | A | 1047 | 994 | 26.66 | |||
| 17 | A | 1012 | 960 | 10.22 | |||
| 18 | A | 955 | 907 | 25.27 | |||
| 19 | A | 854 | 811 | 9.97 | |||
| 20 | A | 835 | 793 | 6.31 | |||
| 21 | A | 768 | 729 | 3.24 | |||
| 22 | A | 414 | 393 | 21.75 | |||
| 23 | A | 410 | 390 | 3.72 | |||
| 24 | A | 322 | 306 | 102.78 |
| A | B | C |
|---|---|---|
| 0.56480 | 0.23413 | 0.20183 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.232 | -0.015 | 0.483 |
| C2 | 0.902 | -0.739 | -0.138 |
| C3 | 0.877 | 0.771 | -0.137 |
| O4 | -1.449 | -0.112 | -0.194 |
| H5 | -0.299 | -0.022 | 1.559 |
| H6 | 1.605 | -1.241 | 0.500 |
| H7 | 0.686 | -1.221 | -1.074 |
| H8 | 1.560 | 1.295 | 0.506 |
| H9 | 0.656 | 1.245 | -1.076 |
| H10 | -1.890 | 0.737 | -0.111 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4824 | 1.4939 | 1.3965 | 1.0782 | 2.2087 | 2.1732 | 2.2198 | 2.1924 | 1.9152 | C2 | 1.4824 | 1.5098 | 2.4342 | 2.2000 | 1.0741 | 1.0745 | 2.2322 | 2.2081 | 3.1585 | C3 | 1.4939 | 1.5098 | 2.4888 | 2.2113 | 2.2326 | 2.2093 | 1.0747 | 1.0749 | 2.7674 | O4 | 1.3965 | 2.4342 | 2.4888 | 2.0990 | 3.3292 | 2.5617 | 3.3952 | 2.6555 | 0.9605 | H5 | 1.0782 | 2.2000 | 2.2113 | 2.0990 | 2.4967 | 3.0566 | 2.5101 | 3.0761 | 2.4287 | H6 | 2.2087 | 1.0741 | 2.2326 | 3.3292 | 2.4967 | 1.8228 | 2.5363 | 3.0931 | 4.0622 | H7 | 2.1732 | 1.0745 | 2.2093 | 2.5617 | 3.0566 | 1.8228 | 3.0965 | 2.4662 | 3.3759 | H8 | 2.2198 | 2.2322 | 1.0747 | 3.3952 | 2.5101 | 2.5363 | 3.0965 | 1.8229 | 3.5493 | H9 | 2.1924 | 2.2081 | 1.0749 | 2.6555 | 3.0761 | 3.0931 | 2.4662 | 1.8229 | 2.7696 | H10 | 1.9152 | 3.1585 | 2.7674 | 0.9605 | 2.4287 | 4.0622 | 3.3759 | 3.5493 | 2.7696 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.894 | C1 | C2 | H6 | 118.657 | |
| C1 | C2 | H7 | 115.486 | C1 | C3 | C2 | 59.142 | |
| C1 | C3 | H8 | 118.677 | C1 | C3 | H9 | 116.237 | |
| C1 | O4 | H10 | 107.246 | C2 | C1 | C3 | 60.964 | |
| C2 | C1 | O4 | 115.430 | C2 | C1 | H5 | 117.574 | |
| C2 | C3 | H8 | 118.500 | C2 | C3 | H9 | 116.358 | |
| C3 | C1 | O4 | 118.840 | C3 | C1 | H5 | 117.658 | |
| C3 | C2 | H6 | 118.569 | C3 | C2 | H7 | 116.485 | |
| O4 | C1 | H5 | 115.432 | H6 | C2 | H7 | 116.069 | |
| H8 | C3 | H9 | 115.998 |