| |
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 | -263.174743 |
| Energy at 298.15K | -263.178469 |
| HF Energy | -262.572571 |
| Nuclear repulsion energy | 174.163007 |
| 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 | 3062 | 2955 | 0.00 | |||
| 2 | Ag | 2046 | 1975 | 0.00 | |||
| 3 | Ag | 1522 | 1469 | 0.00 | |||
| 4 | Ag | 1422 | 1372 | 0.00 | |||
| 5 | Ag | 1027 | 991 | 0.00 | |||
| 6 | Ag | 949 | 916 | 0.00 | |||
| 7 | Ag | 485 | 469 | 0.00 | |||
| 8 | Ag | 214 | 206 | 0.00 | |||
| 9 | Au | 3141 | 3032 | 9.81 | |||
| 10 | Au | 1240 | 1197 | 0.59 | |||
| 11 | Au | 798 | 770 | 1.69 | |||
| 12 | Au | 367 | 355 | 1.17 | |||
| 13 | Au | 77 | 74 | 19.36 | |||
| 14 | Bg | 3124 | 3015 | 0.00 | |||
| 15 | Bg | 1339 | 1292 | 0.00 | |||
| 16 | Bg | 1090 | 1052 | 0.00 | |||
| 17 | Bg | 330 | 319 | 0.00 | |||
| 18 | Bu | 3068 | 2962 | 14.81 | |||
| 19 | Bu | 2051 | 1980 | 8.76 | |||
| 20 | Bu | 1523 | 1470 | 18.42 | |||
| 21 | Bu | 1334 | 1288 | 0.20 | |||
| 22 | Bu | 900 | 869 | 7.53 | |||
| 23 | Bu | 492 | 475 | 5.54 | |||
| 24 | Bu | 126 | 122 | 18.05 |
| A | B | C |
|---|---|---|
| 0.82194 | 0.04688 | 0.04511 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.787 | 0.000 |
| C2 | 0.000 | -0.787 | 0.000 |
| C3 | -1.397 | 1.315 | 0.000 |
| C4 | 1.397 | -1.315 | 0.000 |
| N5 | 2.536 | -1.730 | 0.000 |
| N6 | -2.536 | 1.730 | 0.000 |
| H7 | 0.529 | 1.161 | 0.894 |
| H8 | 0.529 | 1.161 | -0.894 |
| H9 | -0.529 | -1.161 | 0.894 |
| H10 | -0.529 | -1.161 | -0.894 |
| C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5748 | 1.4927 | 2.5237 | 3.5735 | 2.7056 | 1.1037 | 1.1037 | 2.2081 | 2.2081 | C2 | 1.5748 | 2.5237 | 1.4927 | 2.7056 | 3.5735 | 2.2081 | 2.2081 | 1.1037 | 1.1037 | C3 | 1.4927 | 2.5237 | 3.8360 | 4.9736 | 1.2129 | 2.1283 | 2.1283 | 2.7716 | 2.7716 | C4 | 2.5237 | 1.4927 | 3.8360 | 1.2129 | 4.9736 | 2.7716 | 2.7716 | 2.1283 | 2.1283 | N5 | 3.5735 | 2.7056 | 4.9736 | 1.2129 | 6.1401 | 3.6314 | 3.6314 | 3.2430 | 3.2430 | N6 | 2.7056 | 3.5735 | 1.2129 | 4.9736 | 6.1401 | 3.2430 | 3.2430 | 3.6314 | 3.6314 | H7 | 1.1037 | 2.2081 | 2.1283 | 2.7716 | 3.6314 | 3.2430 | 1.7873 | 2.5522 | 3.1158 | H8 | 1.1037 | 2.2081 | 2.1283 | 2.7716 | 3.6314 | 3.2430 | 1.7873 | 3.1158 | 2.5522 | H9 | 2.2081 | 1.1037 | 2.7716 | 2.1283 | 3.2430 | 3.6314 | 2.5522 | 3.1158 | 1.7873 | H10 | 2.2081 | 1.1037 | 2.7716 | 2.1283 | 3.2430 | 3.6314 | 3.1158 | 2.5522 | 1.7873 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 110.687 | C1 | C2 | H9 | 109.801 | |
| C1 | C2 | H10 | 109.801 | C1 | C3 | N6 | 179.340 | |
| C2 | C1 | C3 | 110.687 | C2 | C1 | H7 | 109.801 | |
| C2 | C1 | H8 | 109.801 | C2 | C4 | N5 | 179.340 | |
| C3 | C1 | H7 | 109.192 | C3 | C1 | H8 | 109.192 | |
| C4 | C2 | H9 | 109.192 | C4 | C2 | H10 | 109.192 | |
| H7 | C1 | H8 | 108.122 | H9 | C2 | H10 | 108.122 |
Electronic state