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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 | -232.461586 |
| Energy at 298.15K | -232.470060 |
| HF Energy | -232.461586 |
| Nuclear repulsion energy | 179.895256 |
| 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 | 3265 | 3150 | 9.23 | |||
| 2 | A | 3172 | 3061 | 1.08 | |||
| 3 | A | 3136 | 3026 | 12.66 | |||
| 4 | A | 3128 | 3019 | 32.08 | |||
| 5 | A | 3079 | 2971 | 22.58 | |||
| 6 | A | 3063 | 2956 | 45.56 | |||
| 7 | A | 3025 | 2920 | 26.18 | |||
| 8 | A | 3000 | 2895 | 53.57 | |||
| 9 | A | 1718 | 1658 | 106.21 | |||
| 10 | A | 1519 | 1466 | 7.03 | |||
| 11 | A | 1511 | 1459 | 8.03 | |||
| 12 | A | 1499 | 1446 | 12.38 | |||
| 13 | A | 1489 | 1436 | 4.02 | |||
| 14 | A | 1484 | 1432 | 1.59 | |||
| 15 | A | 1433 | 1383 | 1.60 | |||
| 16 | A | 1407 | 1358 | 27.46 | |||
| 17 | A | 1302 | 1257 | 177.99 | |||
| 18 | A | 1207 | 1165 | 0.12 | |||
| 19 | A | 1169 | 1129 | 4.43 | |||
| 20 | A | 1123 | 1083 | 109.61 | |||
| 21 | A | 1065 | 1027 | 1.15 | |||
| 22 | A | 1017 | 982 | 4.36 | |||
| 23 | A | 929 | 896 | 6.14 | |||
| 24 | A | 844 | 814 | 50.29 | |||
| 25 | A | 805 | 777 | 7.87 | |||
| 26 | A | 742 | 716 | 2.75 | |||
| 27 | A | 527 | 509 | 5.28 | |||
| 28 | A | 474 | 457 | 2.73 | |||
| 29 | A | 409 | 394 | 0.79 | |||
| 30 | A | 303 | 292 | 0.86 | |||
| 31 | A | 246 | 238 | 0.35 | |||
| 32 | A | 188 | 182 | 1.67 | |||
| 33 | A | 75 | 73 | 4.96 |
| A | B | C |
|---|---|---|
| 0.27697 | 0.14226 | 0.09930 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.820 | -0.088 | 0.172 |
| H2 | 1.804 | 0.027 | 1.264 |
| H3 | 2.640 | -0.754 | -0.104 |
| H4 | 1.988 | 0.893 | -0.290 |
| O5 | 0.639 | -0.714 | -0.304 |
| C6 | -0.563 | 1.418 | -0.040 |
| H7 | 0.029 | 1.835 | 0.784 |
| H8 | -0.146 | 1.813 | -0.975 |
| H9 | -1.587 | 1.783 | 0.064 |
| C10 | -0.555 | -0.085 | -0.039 |
| C11 | -1.643 | -0.841 | 0.128 |
| H12 | -2.618 | -0.386 | 0.245 |
| H13 | -1.577 | -1.922 | 0.117 |
| C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | C11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0983 | 1.0917 | 1.0976 | 1.4196 | 2.8278 | 2.6989 | 2.9657 | 3.8888 | 2.3847 | 3.5446 | 4.4491 | 3.8608 | H2 | 1.0983 | 1.7840 | 1.7889 | 2.0897 | 3.0397 | 2.5791 | 3.4645 | 4.0026 | 2.6975 | 3.7319 | 4.5567 | 4.0675 | H3 | 1.0917 | 1.7840 | 1.7811 | 2.0122 | 3.8711 | 3.7832 | 3.8869 | 4.9329 | 3.2650 | 4.2907 | 5.2830 | 4.3815 | H4 | 1.0976 | 1.7889 | 1.7811 | 2.0983 | 2.6165 | 2.4247 | 2.4221 | 3.7009 | 2.7358 | 4.0452 | 4.8100 | 4.5602 | O5 | 1.4196 | 2.0897 | 2.0122 | 2.0983 | 2.4620 | 2.8380 | 2.7295 | 3.3648 | 1.3745 | 2.3256 | 3.3190 | 2.5580 | C6 | 2.8278 | 3.0397 | 3.8711 | 2.6165 | 2.4620 | 1.0967 | 1.0970 | 1.0917 | 1.5038 | 2.5096 | 2.7493 | 3.4942 | H7 | 2.6989 | 2.5791 | 3.7832 | 2.4247 | 2.8380 | 1.0967 | 1.7670 | 1.7697 | 2.1698 | 3.2230 | 3.4971 | 4.1401 | H8 | 2.9657 | 3.4645 | 3.8869 | 2.4221 | 2.7295 | 1.0970 | 1.7670 | 1.7767 | 2.1551 | 3.2400 | 3.5261 | 4.1457 | H9 | 3.8888 | 4.0026 | 4.9329 | 3.7009 | 3.3648 | 1.0917 | 1.7697 | 1.7767 | 2.1367 | 2.6247 | 2.4077 | 3.7049 | C10 | 2.3847 | 2.6975 | 3.2650 | 2.7358 | 1.3745 | 1.5038 | 2.1698 | 2.1551 | 2.1367 | 1.3353 | 2.1044 | 2.1075 | C11 | 3.5446 | 3.7319 | 4.2907 | 4.0452 | 2.3256 | 2.5096 | 3.2230 | 3.2400 | 2.6247 | 1.3353 | 1.0824 | 1.0833 | H12 | 4.4491 | 4.5567 | 5.2830 | 4.8100 | 3.3190 | 2.7493 | 3.4971 | 3.5261 | 2.4077 | 2.1044 | 1.0824 | 1.8604 | H13 | 3.8608 | 4.0675 | 4.3815 | 4.5602 | 2.5580 | 3.4942 | 4.1401 | 4.1457 | 3.7049 | 2.1075 | 1.0833 | 1.8604 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O5 | C10 | 117.174 | H2 | C1 | H3 | 109.099 | |
| H2 | C1 | H4 | 109.111 | H2 | C1 | O5 | 111.554 | |
| H3 | C1 | H4 | 108.889 | H3 | C1 | O5 | 105.761 | |
| H4 | C1 | O5 | 112.312 | O5 | C10 | C6 | 117.527 | |
| O5 | C10 | C11 | 118.228 | C6 | C10 | C11 | 124.138 | |
| H7 | C6 | H8 | 107.323 | H7 | C6 | H9 | 107.938 | |
| H7 | C6 | C10 | 112.154 | H8 | C6 | H9 | 108.545 | |
| H8 | C6 | C10 | 110.951 | H9 | C6 | C10 | 109.802 | |
| C10 | C11 | H12 | 120.661 | C10 | C11 | H13 | 120.892 | |
| H12 | C11 | H13 | 118.418 |