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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 | -263.159172 |
| Energy at 298.15K | -263.162775 |
| HF Energy | -262.548272 |
| Nuclear repulsion energy | 175.518860 |
| 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 | 3077 | 2944 | 0.00 | |||
| 2 | Ag | 2101 | 2010 | 0.00 | |||
| 3 | Ag | 1552 | 1485 | 0.00 | |||
| 4 | Ag | 1429 | 1367 | 0.00 | |||
| 5 | Ag | 1034 | 990 | 0.00 | |||
| 6 | Ag | 961 | 919 | 0.00 | |||
| 7 | Ag | 483 | 463 | 0.00 | |||
| 8 | Ag | 195 | 187 | 0.00 | |||
| 9 | Au | 3141 | 3005 | 4.74 | |||
| 10 | Au | 1247 | 1193 | 0.04 | |||
| 11 | Au | 799 | 765 | 2.20 | |||
| 12 | Au | 336 | 321 | 0.24 | |||
| 13 | Au | 75 | 72 | 18.82 | |||
| 14 | Bg | 3121 | 2987 | 0.00 | |||
| 15 | Bg | 1355 | 1297 | 0.00 | |||
| 16 | Bg | 1095 | 1048 | 0.00 | |||
| 17 | Bg | 290 | 277 | 0.00 | |||
| 18 | Bu | 3086 | 2952 | 7.69 | |||
| 19 | Bu | 2106 | 2015 | 7.35 | |||
| 20 | Bu | 1557 | 1490 | 15.37 | |||
| 21 | Bu | 1352 | 1294 | 0.36 | |||
| 22 | Bu | 916 | 877 | 5.14 | |||
| 23 | Bu | 468 | 448 | 3.99 | |||
| 24 | Bu | 118 | 113 | 18.07 |
| A | B | C |
|---|---|---|
| 0.83164 | 0.04761 | 0.04581 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.781 | 0.000 |
| C2 | 0.000 | -0.781 | 0.000 |
| C3 | -1.380 | 1.317 | 0.000 |
| C4 | 1.380 | -1.317 | 0.000 |
| N5 | 2.510 | -1.722 | 0.000 |
| N6 | -2.510 | 1.722 | 0.000 |
| H7 | 0.537 | 1.151 | 0.885 |
| H8 | 0.537 | 1.151 | -0.885 |
| H9 | -0.537 | -1.151 | 0.885 |
| H10 | -0.537 | -1.151 | -0.885 |
| C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5623 | 1.4800 | 2.5110 | 3.5452 | 2.6810 | 1.0994 | 1.0994 | 2.1921 | 2.1921 | C2 | 1.5623 | 2.5110 | 1.4800 | 2.6810 | 3.5452 | 2.1921 | 2.1921 | 1.0994 | 1.0994 | C3 | 1.4800 | 2.5110 | 3.8146 | 4.9364 | 1.2012 | 2.1174 | 2.1174 | 2.7542 | 2.7542 | C4 | 2.5110 | 1.4800 | 3.8146 | 1.2012 | 4.9364 | 2.7542 | 2.7542 | 2.1174 | 2.1174 | N5 | 3.5452 | 2.6810 | 4.9364 | 1.2012 | 6.0886 | 3.5964 | 3.5964 | 3.2241 | 3.2241 | N6 | 2.6810 | 3.5452 | 1.2012 | 4.9364 | 6.0886 | 3.2241 | 3.2241 | 3.5964 | 3.5964 | H7 | 1.0994 | 2.1921 | 2.1174 | 2.7542 | 3.5964 | 3.2241 | 1.7706 | 2.5400 | 3.0963 | H8 | 1.0994 | 2.1921 | 2.1174 | 2.7542 | 3.5964 | 3.2241 | 1.7706 | 3.0963 | 2.5400 | H9 | 2.1921 | 1.0994 | 2.7542 | 2.1174 | 3.2241 | 3.5964 | 2.5400 | 3.0963 | 1.7706 | H10 | 2.1921 | 1.0994 | 2.7542 | 2.1174 | 3.2241 | 3.5964 | 3.0963 | 2.5400 | 1.7706 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 111.224 | C1 | C2 | H9 | 109.663 | |
| C1 | C2 | H10 | 109.663 | C1 | C3 | N6 | 178.486 | |
| C2 | C1 | C3 | 111.224 | C2 | C1 | H7 | 109.663 | |
| C2 | C1 | H8 | 109.663 | C2 | C4 | N5 | 178.486 | |
| C3 | C1 | H7 | 109.466 | C3 | C1 | H8 | 109.466 | |
| C4 | C2 | H9 | 109.466 | C4 | C2 | H10 | 109.466 | |
| H7 | C1 | H8 | 107.275 | H9 | C2 | H10 | 107.275 |
Electronic state