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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -303.522148 |
| Energy at 298.15K | |
| HF Energy | -302.679863 |
| Nuclear repulsion energy | 179.174757 |
| 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' | 3804 | 3573 | 71.39 | |||
| 2 | A' | 3793 | 3562 | 97.68 | |||
| 3 | A' | 3127 | 2937 | 24.03 | |||
| 4 | A' | 1814 | 1704 | 266.95 | |||
| 5 | A' | 1545 | 1451 | 9.08 | |||
| 6 | A' | 1494 | 1403 | 1.96 | |||
| 7 | A' | 1357 | 1274 | 145.89 | |||
| 8 | A' | 1302 | 1223 | 22.50 | |||
| 9 | A' | 1184 | 1112 | 110.47 | |||
| 10 | A' | 1126 | 1058 | 260.38 | |||
| 11 | A' | 879 | 826 | 33.38 | |||
| 12 | A' | 648 | 608 | 17.73 | |||
| 13 | A' | 475 | 446 | 27.52 | |||
| 14 | A' | 281 | 264 | 8.07 | |||
| 15 | A" | 3178 | 2985 | 8.36 | |||
| 16 | A" | 1269 | 1192 | 0.52 | |||
| 17 | A" | 1057 | 993 | 0.44 | |||
| 18 | A" | 643 | 604 | 135.66 | |||
| 19 | A" | 506 | 476 | 13.60 | |||
| 20 | A" | 259 | 244 | 78.54 | |||
| 21 | A" | 72i | 67i | 38.42 |
| A | B | C |
|---|---|---|
| 0.35175 | 0.13484 | 0.09928 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.598 | -0.863 | 0.000 |
| C2 | 0.000 | 0.523 | 0.000 |
| O3 | -0.947 | 1.485 | 0.000 |
| O4 | 1.201 | 0.744 | 0.000 |
| O5 | 0.407 | -1.853 | 0.000 |
| H6 | -1.233 | -0.962 | 0.882 |
| H7 | -1.233 | -0.962 | -0.882 |
| H8 | 1.260 | -1.392 | 0.000 |
| H9 | -0.488 | 2.342 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5092 | 2.3733 | 2.4120 | 1.4106 | 1.0914 | 1.0914 | 1.9319 | 3.2066 | C2 | 1.5092 | 1.3501 | 1.2212 | 2.4103 | 2.1222 | 2.1222 | 2.2920 | 1.8834 | O3 | 2.3733 | 1.3501 | 2.2727 | 3.6018 | 2.6169 | 2.6169 | 3.6259 | 0.9724 | O4 | 2.4120 | 1.2212 | 2.2727 | 2.7155 | 3.1003 | 3.1003 | 2.1364 | 2.3256 | O5 | 1.4106 | 2.4103 | 3.6018 | 2.7155 | 2.0637 | 2.0637 | 0.9699 | 4.2892 | H6 | 1.0914 | 2.1222 | 2.6169 | 3.1003 | 2.0637 | 1.7648 | 2.6787 | 3.5001 | H7 | 1.0914 | 2.1222 | 2.6169 | 3.1003 | 2.0637 | 1.7648 | 2.6787 | 3.5001 | H8 | 1.9319 | 2.2920 | 3.6259 | 2.1364 | 0.9699 | 2.6787 | 2.6787 | 4.1228 | H9 | 3.2066 | 1.8834 | 0.9724 | 2.3256 | 4.2892 | 3.5001 | 3.5001 | 4.1228 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 112.084 | C1 | C2 | O4 | 123.767 | |
| C1 | O5 | H8 | 107.032 | C2 | C1 | O5 | 111.236 | |
| C2 | C1 | H6 | 108.310 | C2 | C1 | H7 | 108.310 | |
| C2 | O3 | H9 | 107.256 | O3 | C2 | O4 | 124.149 | |
| O5 | C1 | H6 | 110.489 | O5 | C1 | H7 | 110.489 | |
| H6 | C1 | H7 | 107.903 |