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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 | C2H | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -337.818028 |
| Energy at 298.15K | -337.824210 |
| HF Energy | -336.805985 |
| Nuclear repulsion energy | 233.123059 |
| 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 | 3779 | 3618 | 0.03 | |||
| 2 | A | 3645 | 3490 | 0.93 | |||
| 3 | A | 1844 | 1765 | 0.80 | |||
| 4 | A | 1669 | 1598 | 1.65 | |||
| 5 | A | 1466 | 1403 | 1.11 | |||
| 6 | A | 1138 | 1090 | 0.07 | |||
| 7 | A | 789 | 755 | 0.14 | |||
| 8 | A | 673 | 644 | 2.79 | |||
| 9 | A | 543 | 520 | 0.86 | |||
| 10 | A | 463 | 443 | 127.32 | |||
| 11 | A | 411 | 394 | 2.28 | |||
| 12 | A | 305 | 292 | 440.26 | |||
| 13 | A | 73 | 69 | 0.09 | |||
| 14 | B | 3779 | 3618 | 125.56 | |||
| 15 | B | 3645 | 3490 | 125.86 | |||
| 16 | B | 1804 | 1727 | 658.50 | |||
| 17 | B | 1668 | 1597 | 271.02 | |||
| 18 | B | 1340 | 1283 | 175.96 | |||
| 19 | B | 1125 | 1077 | 1.60 | |||
| 20 | B | 833 | 797 | 0.23 | |||
| 21 | B | 649 | 621 | 9.66 | |||
| 22 | B | 580 | 555 | 23.58 | |||
| 23 | B | 288 | 276 | 51.21 | |||
| 24 | B | 284 | 272 | 20.54 |
| A | B | C |
|---|---|---|
| 0.18842 | 0.12337 | 0.07471 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.737 | 0.235 | -0.005 |
| C2 | 0.737 | -0.235 | -0.005 |
| O3 | -1.663 | -0.557 | -0.054 |
| O4 | 1.663 | 0.557 | -0.054 |
| N5 | -0.838 | 1.579 | 0.069 |
| N6 | 0.838 | -1.579 | 0.069 |
| H7 | -1.741 | 2.010 | -0.024 |
| H8 | 0.000 | 2.131 | 0.002 |
| H9 | 1.741 | -2.010 | -0.024 |
| H10 | 0.000 | -2.131 | 0.002 |
| C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5478 | 1.2195 | 2.4224 | 1.3493 | 2.4035 | 2.0392 | 2.0345 | 3.3443 | 2.4788 | C2 | 1.5478 | 2.4224 | 1.2195 | 2.4035 | 1.3493 | 3.3443 | 2.4788 | 2.0392 | 2.0345 | O3 | 1.2195 | 2.4224 | 3.5078 | 2.2930 | 2.7044 | 2.5686 | 3.1617 | 3.7014 | 2.2908 | O4 | 2.4224 | 1.2195 | 3.5078 | 2.7044 | 2.2930 | 3.7014 | 2.2908 | 2.5686 | 3.1617 | N5 | 1.3493 | 2.4035 | 2.2930 | 2.7044 | 3.5746 | 1.0052 | 1.0060 | 4.4204 | 3.8041 | N6 | 2.4035 | 1.3493 | 2.7044 | 2.2930 | 3.5746 | 4.4204 | 3.8041 | 1.0052 | 1.0060 | H7 | 2.0392 | 3.3443 | 2.5686 | 3.7014 | 1.0052 | 4.4204 | 1.7454 | 5.3186 | 4.4927 | H8 | 2.0345 | 2.4788 | 3.1617 | 2.2908 | 1.0060 | 3.8041 | 1.7454 | 4.4927 | 4.2627 | H9 | 3.3443 | 2.0392 | 3.7014 | 2.5686 | 4.4204 | 1.0052 | 5.3186 | 4.4927 | 1.7454 | H10 | 2.4788 | 2.0345 | 2.2908 | 3.1617 | 3.8041 | 1.0060 | 4.4927 | 4.2627 | 1.7454 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 121.725 | C1 | C2 | N6 | 111.938 | |
| C1 | N5 | H7 | 119.293 | C1 | N5 | H8 | 118.767 | |
| C2 | C1 | O3 | 121.725 | C2 | C1 | N5 | 111.938 | |
| C2 | N6 | H9 | 119.293 | C2 | N6 | H10 | 118.767 | |
| O3 | C1 | N5 | 126.333 | O4 | C2 | N6 | 126.333 | |
| H7 | N5 | H8 | 120.412 | H9 | N6 | H10 | 120.412 |
Electronic state