| |
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 | -263.542845 |
| Energy at 298.15K | -263.546662 |
| HF Energy | -262.698712 |
| Nuclear repulsion energy | 177.097938 |
| 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 | 3114 | 2966 | 0.00 | |||
| 2 | Ag | 2191 | 2087 | 0.00 | |||
| 3 | Ag | 1468 | 1398 | 0.00 | |||
| 4 | Ag | 1386 | 1320 | 0.00 | |||
| 5 | Ag | 1066 | 1015 | 0.00 | |||
| 6 | Ag | 976 | 930 | 0.00 | |||
| 7 | Ag | 508 | 484 | 0.00 | |||
| 8 | Ag | 216 | 206 | 0.00 | |||
| 9 | Au | 3187 | 3036 | 0.25 | |||
| 10 | Au | 1207 | 1150 | 0.01 | |||
| 11 | Au | 770 | 733 | 2.29 | |||
| 12 | Au | 385 | 367 | 0.00 | |||
| 13 | Au | 80 | 76 | 17.63 | |||
| 14 | Bg | 3170 | 3020 | 0.00 | |||
| 15 | Bg | 1316 | 1253 | 0.00 | |||
| 16 | Bg | 1034 | 985 | 0.00 | |||
| 17 | Bg | 342 | 326 | 0.00 | |||
| 18 | Bu | 3121 | 2973 | 3.10 | |||
| 19 | Bu | 2195 | 2091 | 4.36 | |||
| 20 | Bu | 1474 | 1404 | 12.67 | |||
| 21 | Bu | 1279 | 1218 | 2.80 | |||
| 22 | Bu | 946 | 901 | 3.46 | |||
| 23 | Bu | 505 | 481 | 1.25 | |||
| 24 | Bu | 126 | 120 | 18.16 |
| A | B | C |
|---|---|---|
| 0.83872 | 0.04863 | 0.04678 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.428 | 0.643 | 0.000 |
| C2 | -0.428 | -0.643 | 0.000 |
| C3 | -0.428 | 1.840 | 0.000 |
| C4 | 0.428 | -1.840 | 0.000 |
| N5 | 1.141 | -2.787 | 0.000 |
| N6 | -1.141 | 2.787 | 0.000 |
| H7 | 1.079 | 0.666 | 0.889 |
| H8 | 1.079 | 0.666 | -0.889 |
| H9 | -1.079 | -0.666 | 0.889 |
| H10 | -1.079 | -0.666 | -0.889 |
| C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5440 | 1.4715 | 2.4829 | 3.5030 | 2.6565 | 1.1023 | 1.1023 | 2.1847 | 2.1847 | C2 | 1.5440 | 2.4829 | 1.4715 | 2.6565 | 3.5030 | 2.1847 | 2.1847 | 1.1023 | 1.1023 | C3 | 1.4715 | 2.4829 | 3.7783 | 4.8856 | 1.1852 | 2.1068 | 2.1068 | 2.7378 | 2.7378 | C4 | 2.4829 | 1.4715 | 3.7783 | 1.1852 | 4.8856 | 2.7378 | 2.7378 | 2.1068 | 2.1068 | N5 | 3.5030 | 2.6565 | 4.8856 | 1.1852 | 6.0225 | 3.5661 | 3.5661 | 3.1960 | 3.1960 | N6 | 2.6565 | 3.5030 | 1.1852 | 4.8856 | 6.0225 | 3.1960 | 3.1960 | 3.5661 | 3.5661 | H7 | 1.1023 | 2.1847 | 2.1068 | 2.7378 | 3.5661 | 3.1960 | 1.7779 | 2.5360 | 3.0971 | H8 | 1.1023 | 2.1847 | 2.1068 | 2.7378 | 3.5661 | 3.1960 | 1.7779 | 3.0971 | 2.5360 | H9 | 2.1847 | 1.1023 | 2.7378 | 2.1068 | 3.1960 | 3.5661 | 2.5360 | 3.0971 | 1.7779 | H10 | 2.1847 | 1.1023 | 2.7378 | 2.1068 | 3.1960 | 3.5661 | 3.0971 | 2.5360 | 1.7779 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 110.822 | C1 | C2 | H9 | 110.178 | |
| C1 | C2 | H10 | 110.178 | C1 | C3 | N6 | 178.561 | |
| C2 | C1 | C3 | 110.822 | C2 | C1 | H7 | 110.178 | |
| C2 | C1 | H8 | 110.178 | C2 | C4 | N5 | 178.561 | |
| C3 | C1 | H7 | 109.040 | C3 | C1 | H8 | 109.040 | |
| C4 | C2 | H9 | 109.040 | C4 | C2 | H10 | 109.040 | |
| H7 | C1 | H8 | 107.508 | H9 | C2 | H10 | 107.508 |