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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 | -188.690541 |
| Energy at 298.15K | -188.697943 |
| HF Energy | -188.065252 |
| Nuclear repulsion energy | 119.487628 |
| 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 | 3163 | 3012 | 0.00 | |||
| 2 | Ag | 3067 | 2920 | 0.00 | |||
| 3 | Ag | 1683 | 1603 | 0.00 | |||
| 4 | Ag | 1524 | 1451 | 0.00 | |||
| 5 | Ag | 1460 | 1390 | 0.00 | |||
| 6 | Ag | 1243 | 1184 | 0.00 | |||
| 7 | Ag | 957 | 912 | 0.00 | |||
| 8 | Ag | 606 | 577 | 0.00 | |||
| 9 | Au | 3151 | 3001 | 33.50 | |||
| 10 | Au | 1524 | 1451 | 11.81 | |||
| 11 | Au | 1160 | 1105 | 1.35 | |||
| 12 | Au | 293 | 279 | 7.14 | |||
| 13 | Au | 151 | 144 | 1.80 | |||
| 14 | Bg | 3151 | 3001 | 0.00 | |||
| 15 | Bg | 1524 | 1451 | 0.00 | |||
| 16 | Bg | 1064 | 1013 | 0.00 | |||
| 17 | Bg | 209 | 199 | 0.00 | |||
| 18 | Bu | 3163 | 3012 | 32.41 | |||
| 19 | Bu | 3066 | 2919 | 41.26 | |||
| 20 | Bu | 1530 | 1457 | 18.07 | |||
| 21 | Bu | 1459 | 1390 | 2.17 | |||
| 22 | Bu | 1168 | 1112 | 0.53 | |||
| 23 | Bu | 1057 | 1006 | 4.80 | |||
| 24 | Bu | 359 | 342 | 13.89 |
| A | B | C |
|---|---|---|
| 1.36667 | 0.14788 | 0.14048 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.379 | 0.498 | 0.000 |
| N2 | -0.379 | -0.498 | 0.000 |
| C3 | -0.379 | 1.759 | 0.000 |
| C4 | 0.379 | -1.759 | 0.000 |
| H5 | -1.461 | 1.586 | 0.000 |
| H6 | 1.461 | -1.586 | 0.000 |
| H7 | -0.079 | 2.331 | 0.886 |
| H8 | -0.079 | 2.331 | -0.886 |
| H9 | 0.079 | -2.331 | 0.886 |
| H10 | 0.079 | -2.331 | -0.886 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2519 | 1.4711 | 2.2576 | 2.1374 | 2.3486 | 2.0863 | 2.0863 | 2.9797 | 2.9797 | N2 | 1.2519 | 2.2576 | 1.4711 | 2.3486 | 2.1374 | 2.9797 | 2.9797 | 2.0863 | 2.0863 | C3 | 1.4711 | 2.2576 | 3.5992 | 1.0961 | 3.8179 | 1.0964 | 1.0964 | 4.2099 | 4.2099 | C4 | 2.2576 | 1.4711 | 3.5992 | 3.8179 | 1.0961 | 4.2099 | 4.2099 | 1.0964 | 1.0964 | H5 | 2.1374 | 2.3486 | 1.0961 | 3.8179 | 4.3130 | 1.8031 | 1.8031 | 4.3009 | 4.3009 | H6 | 2.3486 | 2.1374 | 3.8179 | 1.0961 | 4.3130 | 4.3009 | 4.3009 | 1.8031 | 1.8031 | H7 | 2.0863 | 2.9797 | 1.0964 | 4.2099 | 1.8031 | 4.3009 | 1.7726 | 4.6641 | 4.9896 | H8 | 2.0863 | 2.9797 | 1.0964 | 4.2099 | 1.8031 | 4.3009 | 1.7726 | 4.9896 | 4.6641 | H9 | 2.9797 | 2.0863 | 4.2099 | 1.0964 | 4.3009 | 1.8031 | 4.6641 | 4.9896 | 1.7726 | H10 | 2.9797 | 2.0863 | 4.2099 | 1.0964 | 4.3009 | 1.8031 | 4.9896 | 4.6641 | 1.7726 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.757 | N1 | C3 | H5 | 111.902 | |
| N1 | C3 | H7 | 107.806 | N1 | C3 | H8 | 107.806 | |
| N2 | N1 | C3 | 111.757 | N2 | C4 | H6 | 111.902 | |
| N2 | C4 | H9 | 107.806 | N2 | C4 | H10 | 107.806 | |
| H5 | C3 | H7 | 110.649 | H5 | C3 | H8 | 110.649 | |
| H6 | C4 | H9 | 110.649 | H6 | C4 | H10 | 110.649 | |
| H7 | C3 | H8 | 107.876 | H9 | C4 | H10 | 107.876 |