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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 | -283.616163 |
| Energy at 298.15K | -283.623195 |
| HF Energy | -282.828477 |
| Nuclear repulsion energy | 179.232793 |
| 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' | 3767 | 3536 | 63.79 | |||
| 2 | A' | 3537 | 3320 | 0.88 | |||
| 3 | A' | 3120 | 2929 | 11.89 | |||
| 4 | A' | 1928 | 1809 | 270.33 | |||
| 5 | A' | 1751 | 1643 | 24.59 | |||
| 6 | A' | 1527 | 1433 | 12.35 | |||
| 7 | A' | 1477 | 1386 | 37.92 | |||
| 8 | A' | 1367 | 1283 | 5.36 | |||
| 9 | A' | 1229 | 1153 | 234.19 | |||
| 10 | A' | 1186 | 1114 | 63.51 | |||
| 11 | A' | 1007 | 945 | 173.11 | |||
| 12 | A' | 873 | 820 | 69.29 | |||
| 13 | A' | 657 | 617 | 12.42 | |||
| 14 | A' | 477 | 448 | 35.62 | |||
| 15 | A' | 267 | 251 | 9.45 | |||
| 16 | A" | 3617 | 3395 | 2.03 | |||
| 17 | A" | 3164 | 2970 | 7.03 | |||
| 18 | A" | 1430 | 1342 | 0.30 | |||
| 19 | A" | 1220 | 1145 | 1.04 | |||
| 20 | A" | 952 | 893 | 3.18 | |||
| 21 | A" | 677 | 635 | 121.13 | |||
| 22 | A" | 524 | 492 | 34.99 | |||
| 23 | A" | 245 | 230 | 58.10 | |||
| 24 | A" | 73 | 69 | 5.47 |
| A | B | C |
|---|---|---|
| 0.34543 | 0.12972 | 0.09742 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.548 | 0.000 |
| O2 | 1.178 | 0.813 | 0.000 |
| O3 | -0.967 | 1.492 | 0.000 |
| C4 | -0.584 | -0.852 | 0.000 |
| N5 | 0.398 | -1.923 | 0.000 |
| H6 | -0.512 | 2.354 | 0.000 |
| H7 | -1.237 | -0.945 | 0.874 |
| H8 | -1.237 | -0.945 | -0.874 |
| H9 | 1.007 | -1.811 | 0.808 |
| H10 | 1.007 | -1.811 | -0.808 |
| C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.2078 | 1.3518 | 1.5172 | 2.5029 | 1.8774 | 2.1272 | 2.1272 | 2.6894 | 2.6894 | O2 | 1.2078 | 2.2503 | 2.4247 | 2.8456 | 2.2875 | 3.1132 | 3.1132 | 2.7513 | 2.7513 | O3 | 1.3518 | 2.2503 | 2.3761 | 3.6782 | 0.9742 | 2.6037 | 2.6037 | 3.9325 | 3.9325 | C4 | 1.5172 | 2.4247 | 2.3761 | 1.4524 | 3.2073 | 1.0955 | 1.0955 | 2.0254 | 2.0254 | N5 | 2.5029 | 2.8456 | 3.6782 | 1.4524 | 4.3730 | 2.0963 | 2.0963 | 1.0179 | 1.0179 | H6 | 1.8774 | 2.2875 | 0.9742 | 3.2073 | 4.3730 | 3.4893 | 3.4893 | 4.5068 | 4.5068 | H7 | 2.1272 | 3.1132 | 2.6037 | 1.0955 | 2.0963 | 3.4893 | 1.7483 | 2.4068 | 2.9354 | H8 | 2.1272 | 3.1132 | 2.6037 | 1.0955 | 2.0963 | 3.4893 | 1.7483 | 2.9354 | 2.4068 | H9 | 2.6894 | 2.7513 | 3.9325 | 2.0254 | 1.0179 | 4.5068 | 2.4068 | 2.9354 | 1.6153 | H10 | 2.6894 | 2.7513 | 3.9325 | 2.0254 | 1.0179 | 4.5068 | 2.9354 | 2.4068 | 1.6153 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H6 | 106.505 | C1 | C4 | N5 | 114.868 | |
| C1 | C4 | H7 | 107.920 | C1 | C4 | H8 | 107.920 | |
| O2 | C1 | O3 | 122.987 | O2 | C1 | C4 | 125.312 | |
| O3 | C1 | C4 | 111.701 | C4 | N5 | H9 | 108.877 | |
| C4 | N5 | H10 | 108.877 | N5 | C4 | H7 | 109.931 | |
| N5 | C4 | H8 | 109.931 | H7 | C4 | H8 | 105.860 | |
| H9 | N5 | H10 | 105.012 |