| |
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 | -44.395838 |
| Energy at 298.15K | -44.399552 |
| HF Energy | -43.606828 |
| Nuclear repulsion energy | 90.004119 |
| 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 | 3127 | 2969 | 0.00 | |||
| 2 | Ag | 2172 | 2062 | 0.00 | |||
| 3 | Ag | 1505 | 1429 | 0.00 | |||
| 4 | Ag | 1412 | 1340 | 0.00 | |||
| 5 | Ag | 1066 | 1012 | 0.00 | |||
| 6 | Ag | 969 | 920 | 0.00 | |||
| 7 | Ag | 500 | 474 | 0.00 | |||
| 8 | Ag | 209 | 198 | 0.00 | |||
| 9 | Au | 3213 | 3050 | 3.94 | |||
| 10 | Au | 1232 | 1170 | 0.30 | |||
| 11 | Au | 772 | 733 | 2.64 | |||
| 12 | Au | 369 | 350 | 0.44 | |||
| 13 | Au | 81 | 77 | 19.48 | |||
| 14 | Bg | 3196 | 3035 | 0.00 | |||
| 15 | Bg | 1345 | 1277 | 0.00 | |||
| 16 | Bg | 1034 | 982 | 0.00 | |||
| 17 | Bg | 324 | 308 | 0.00 | |||
| 18 | Bu | 3132 | 2974 | 8.25 | |||
| 19 | Bu | 2175 | 2065 | 1.44 | |||
| 20 | Bu | 1509 | 1433 | 14.61 | |||
| 21 | Bu | 1291 | 1225 | 1.79 | |||
| 22 | Bu | 930 | 883 | 6.22 | |||
| 23 | Bu | 495 | 470 | 3.75 | |||
| 24 | Bu | 122 | 116 | 19.19 |
| A | B | C |
|---|---|---|
| 0.81976 | 0.04789 | 0.04604 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.777 | 0.000 |
| C2 | 0.000 | -0.777 | 0.000 |
| C3 | -1.398 | 1.289 | 0.000 |
| C4 | 1.398 | -1.289 | 0.000 |
| N5 | 2.537 | -1.669 | 0.000 |
| N6 | -2.537 | 1.669 | 0.000 |
| H7 | 0.518 | 1.162 | 0.894 |
| H8 | 0.518 | 1.162 | -0.894 |
| H9 | -0.518 | -1.162 | 0.894 |
| H10 | -0.518 | -1.162 | -0.894 |
| C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5546 | 1.4891 | 2.4950 | 3.5245 | 2.6895 | 1.1020 | 1.1020 | 2.1968 | 2.1968 | C2 | 1.5546 | 2.4950 | 1.4891 | 2.6895 | 3.5245 | 2.1968 | 2.1968 | 1.1020 | 1.1020 | C3 | 1.4891 | 2.4950 | 3.8037 | 4.9233 | 1.2007 | 2.1183 | 2.1183 | 2.7529 | 2.7529 | C4 | 2.4950 | 1.4891 | 3.8037 | 1.2007 | 4.9233 | 2.7529 | 2.7529 | 2.1183 | 2.1183 | N5 | 3.5245 | 2.6895 | 4.9233 | 1.2007 | 6.0740 | 3.5899 | 3.5899 | 3.2235 | 3.2235 | N6 | 2.6895 | 3.5245 | 1.2007 | 4.9233 | 6.0740 | 3.2235 | 3.2235 | 3.5899 | 3.5899 | H7 | 1.1020 | 2.1968 | 2.1183 | 2.7529 | 3.5899 | 3.2235 | 1.7870 | 2.5436 | 3.1086 | H8 | 1.1020 | 2.1968 | 2.1183 | 2.7529 | 3.5899 | 3.2235 | 1.7870 | 3.1086 | 2.5436 | H9 | 2.1968 | 1.1020 | 2.7529 | 2.1183 | 3.2235 | 3.5899 | 2.5436 | 3.1086 | 1.7870 | H10 | 2.1968 | 1.1020 | 2.7529 | 2.1183 | 3.2235 | 3.5899 | 3.1086 | 2.5436 | 1.7870 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 110.098 | C1 | C2 | H9 | 110.408 | |
| C1 | C2 | H10 | 110.408 | C1 | C3 | N6 | 178.341 | |
| C2 | C1 | C3 | 110.098 | C2 | C1 | H7 | 110.408 | |
| C2 | C1 | H8 | 110.408 | C2 | C4 | N5 | 178.341 | |
| C3 | C1 | H7 | 108.759 | C3 | C1 | H8 | 108.759 | |
| C4 | C2 | H9 | 108.759 | C4 | C2 | H10 | 108.759 | |
| H7 | C1 | H8 | 108.358 | H9 | C2 | H10 | 108.358 |
Electronic state