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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 | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -188.781645 |
| Energy at 298.15K | -188.789051 |
| HF Energy | -188.128138 |
| Nuclear repulsion energy | 119.953982 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3188 | 3022 | 0.00 | |||
| 2 | Ag | 3079 | 2918 | 0.00 | |||
| 3 | Ag | 1577 | 1495 | 0.00 | |||
| 4 | Ag | 1495 | 1417 | 0.00 | |||
| 5 | Ag | 1437 | 1362 | 0.00 | |||
| 6 | Ag | 1230 | 1166 | 0.00 | |||
| 7 | Ag | 949 | 900 | 0.00 | |||
| 8 | Ag | 607 | 576 | 0.00 | |||
| 9 | Au | 3183 | 3017 | 23.00 | |||
| 10 | Au | 1497 | 1419 | 15.61 | |||
| 11 | Au | 1157 | 1097 | 2.97 | |||
| 12 | Au | 295 | 279 | 6.02 | |||
| 13 | Au | 141 | 134 | 1.73 | |||
| 14 | Bg | 3183 | 3017 | 0.00 | |||
| 15 | Bg | 1497 | 1419 | 0.00 | |||
| 16 | Bg | 1057 | 1002 | 0.00 | |||
| 17 | Bg | 205 | 195 | 0.00 | |||
| 18 | Bu | 3188 | 3022 | 26.70 | |||
| 19 | Bu | 3078 | 2918 | 39.70 | |||
| 20 | Bu | 1504 | 1426 | 24.91 | |||
| 21 | Bu | 1446 | 1370 | 1.85 | |||
| 22 | Bu | 1159 | 1099 | 1.45 | |||
| 23 | Bu | 1053 | 998 | 5.25 | |||
| 24 | Bu | 362 | 343 | 13.44 |
| A | B | C |
|---|---|---|
| 1.38003 | 0.14894 | 0.14148 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.377 | 0.499 | 0.000 |
| N2 | -0.377 | -0.499 | 0.000 |
| C3 | -0.377 | 1.753 | 0.000 |
| C4 | 0.377 | -1.753 | 0.000 |
| H5 | -1.454 | 1.578 | 0.000 |
| H6 | 1.454 | -1.578 | 0.000 |
| H7 | -0.078 | 2.322 | 0.880 |
| H8 | -0.078 | 2.322 | -0.880 |
| H9 | 0.078 | -2.322 | 0.880 |
| H10 | 0.078 | -2.322 | -0.880 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2507 | 1.4634 | 2.2520 | 2.1250 | 2.3393 | 2.0748 | 2.0748 | 2.9701 | 2.9701 | N2 | 1.2507 | 2.2520 | 1.4634 | 2.3393 | 2.1250 | 2.9701 | 2.9701 | 2.0748 | 2.0748 | C3 | 1.4634 | 2.2520 | 3.5863 | 1.0908 | 3.8009 | 1.0899 | 1.0899 | 4.1937 | 4.1937 | C4 | 2.2520 | 1.4634 | 3.5863 | 3.8009 | 1.0908 | 4.1937 | 4.1937 | 1.0899 | 1.0899 | H5 | 2.1250 | 2.3393 | 1.0908 | 3.8009 | 4.2909 | 1.7948 | 1.7948 | 4.2812 | 4.2812 | H6 | 2.3393 | 2.1250 | 3.8009 | 1.0908 | 4.2909 | 4.2812 | 4.2812 | 1.7948 | 1.7948 | H7 | 2.0748 | 2.9701 | 1.0899 | 4.1937 | 1.7948 | 4.2812 | 1.7605 | 4.6464 | 4.9687 | H8 | 2.0748 | 2.9701 | 1.0899 | 4.1937 | 1.7948 | 4.2812 | 1.7605 | 4.9687 | 4.6464 | H9 | 2.9701 | 2.0748 | 4.1937 | 1.0899 | 4.2812 | 1.7948 | 4.6464 | 4.9687 | 1.7605 | H10 | 2.9701 | 2.0748 | 4.1937 | 1.0899 | 4.2812 | 1.7948 | 4.9687 | 4.6464 | 1.7605 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.906 | N1 | C3 | H5 | 111.777 | |
| N1 | C3 | H7 | 107.806 | N1 | C3 | H8 | 107.806 | |
| N2 | N1 | C3 | 111.906 | N2 | C4 | H6 | 111.777 | |
| N2 | C4 | H9 | 107.806 | N2 | C4 | H10 | 107.806 | |
| H5 | C3 | H7 | 110.782 | H5 | C3 | H8 | 110.782 | |
| H6 | C4 | H9 | 110.782 | H6 | C4 | H10 | 110.782 | |
| H7 | C3 | H8 | 107.724 | H9 | C4 | H10 | 107.724 |