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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 | -189.877520 |
| Energy at 298.15K | -189.887880 |
| Nuclear repulsion energy | 132.222637 |
| 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 | 3647 | 3388 | 0.00 | |||
| 2 | Ag | 3127 | 2905 | 0.00 | |||
| 3 | Ag | 1793 | 1666 | 0.00 | |||
| 4 | Ag | 1560 | 1449 | 0.00 | |||
| 5 | Ag | 1482 | 1377 | 0.00 | |||
| 6 | Ag | 1182 | 1098 | 0.00 | |||
| 7 | Ag | 1133 | 1053 | 0.00 | |||
| 8 | Ag | 911 | 846 | 0.00 | |||
| 9 | Ag | 481 | 447 | 0.00 | |||
| 10 | Au | 3728 | 3463 | 0.00 | |||
| 11 | Au | 3186 | 2960 | 85.00 | |||
| 12 | Au | 1475 | 1371 | 1.85 | |||
| 13 | Au | 1126 | 1046 | 0.23 | |||
| 14 | Au | 779 | 723 | 0.14 | |||
| 15 | Au | 273 | 254 | 121.78 | |||
| 16 | Au | 152 | 141 | 0.98 | |||
| 17 | Bg | 3728 | 3464 | 0.00 | |||
| 18 | Bg | 3158 | 2934 | 0.00 | |||
| 19 | Bg | 1445 | 1343 | 0.00 | |||
| 20 | Bg | 1372 | 1275 | 0.00 | |||
| 21 | Bg | 989 | 919 | 0.00 | |||
| 22 | Bg | 301 | 280 | 0.00 | |||
| 23 | Bu | 3645 | 3387 | 1.28 | |||
| 24 | Bu | 3132 | 2910 | 95.89 | |||
| 25 | Bu | 1791 | 1664 | 71.57 | |||
| 26 | Bu | 1576 | 1464 | 2.26 | |||
| 27 | Bu | 1397 | 1298 | 26.79 | |||
| 28 | Bu | 1151 | 1069 | 15.32 | |||
| 29 | Bu | 956 | 888 | 460.33 | |||
| 30 | Bu | 287 | 267 | 21.20 |
| A | B | C |
|---|---|---|
| 0.88691 | 0.12581 | 0.11908 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.397 | 0.654 | 0.000 |
| C2 | -0.397 | -0.654 | 0.000 |
| N3 | -0.397 | 1.873 | 0.000 |
| N4 | 0.397 | -1.873 | 0.000 |
| H5 | 0.994 | -1.901 | 0.810 |
| H6 | 0.994 | -1.901 | -0.810 |
| H7 | -0.994 | 1.901 | 0.810 |
| H8 | -0.994 | 1.901 | -0.810 |
| H9 | -1.051 | -0.676 | -0.873 |
| H10 | -1.051 | -0.676 | 0.873 |
| H11 | 1.051 | 0.676 | -0.873 |
| H12 | 1.051 | 0.676 | 0.873 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5303 | 1.4551 | 2.5270 | 2.7456 | 2.7456 | 2.0360 | 2.0360 | 2.1519 | 2.1519 | 1.0913 | 1.0913 | C2 | 1.5303 | 2.5270 | 1.4551 | 2.0360 | 2.0360 | 2.7456 | 2.7456 | 1.0913 | 1.0913 | 2.1519 | 2.1519 | N3 | 1.4551 | 2.5270 | 3.8294 | 4.1028 | 4.1028 | 1.0061 | 1.0061 | 2.7730 | 2.7730 | 2.0721 | 2.0721 | N4 | 2.5270 | 1.4551 | 3.8294 | 1.0061 | 1.0061 | 4.1028 | 4.1028 | 2.0721 | 2.0721 | 2.7730 | 2.7730 | H5 | 2.7456 | 2.0360 | 4.1028 | 1.0061 | 1.6193 | 4.2900 | 4.5854 | 2.9180 | 2.3847 | 3.0785 | 2.5786 | H6 | 2.7456 | 2.0360 | 4.1028 | 1.0061 | 1.6193 | 4.5854 | 4.2900 | 2.3847 | 2.9180 | 2.5786 | 3.0785 | H7 | 2.0360 | 2.7456 | 1.0061 | 4.1028 | 4.2900 | 4.5854 | 1.6193 | 3.0785 | 2.5786 | 2.9180 | 2.3847 | H8 | 2.0360 | 2.7456 | 1.0061 | 4.1028 | 4.5854 | 4.2900 | 1.6193 | 2.5786 | 3.0785 | 2.3847 | 2.9180 | H9 | 2.1519 | 1.0913 | 2.7730 | 2.0721 | 2.9180 | 2.3847 | 3.0785 | 2.5786 | 1.7465 | 2.5003 | 3.0498 | H10 | 2.1519 | 1.0913 | 2.7730 | 2.0721 | 2.3847 | 2.9180 | 2.5786 | 3.0785 | 1.7465 | 3.0498 | 2.5003 | H11 | 1.0913 | 2.1519 | 2.0721 | 2.7730 | 3.0785 | 2.5786 | 2.9180 | 2.3847 | 2.5003 | 3.0498 | 1.7465 | H12 | 1.0913 | 2.1519 | 2.0721 | 2.7730 | 2.5786 | 3.0785 | 2.3847 | 2.9180 | 3.0498 | 2.5003 | 1.7465 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 115.628 | C1 | C2 | H9 | 109.190 | |
| C1 | C2 | H10 | 109.190 | C1 | N3 | H7 | 110.301 | |
| C1 | N3 | H8 | 110.301 | C2 | C1 | N3 | 115.628 | |
| C2 | C1 | H11 | 109.190 | C2 | C1 | H12 | 109.190 | |
| C2 | N4 | H5 | 110.301 | C2 | N4 | H6 | 110.301 | |
| N3 | C1 | H11 | 108.069 | N3 | C1 | H12 | 108.069 | |
| N4 | C2 | H9 | 108.069 | N4 | C2 | H10 | 108.069 | |
| H5 | N4 | H6 | 107.176 | H7 | N3 | H8 | 107.176 | |
| H9 | C2 | H10 | 106.291 | H11 | C1 | H12 | 106.291 |