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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 | -188.667236 |
| Energy at 298.15K | -188.674651 |
| HF Energy | -188.064231 |
| Nuclear repulsion energy | 119.591398 |
| 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 | 3209 | 3024 | 0.00 | |||
| 2 | Ag | 3100 | 2921 | 0.00 | |||
| 3 | Ag | 1593 | 1501 | 0.00 | |||
| 4 | Ag | 1527 | 1438 | 0.00 | |||
| 5 | Ag | 1460 | 1375 | 0.00 | |||
| 6 | Ag | 1239 | 1168 | 0.00 | |||
| 7 | Ag | 955 | 900 | 0.00 | |||
| 8 | Ag | 606 | 571 | 0.00 | |||
| 9 | Au | 3203 | 3018 | 22.08 | |||
| 10 | Au | 1537 | 1448 | 13.29 | |||
| 11 | Au | 1166 | 1098 | 0.88 | |||
| 12 | Au | 293 | 276 | 7.16 | |||
| 13 | Au | 155 | 146 | 2.34 | |||
| 14 | Bg | 3204 | 3018 | 0.00 | |||
| 15 | Bg | 1536 | 1448 | 0.00 | |||
| 16 | Bg | 1066 | 1004 | 0.00 | |||
| 17 | Bg | 213 | 201 | 0.00 | |||
| 18 | Bu | 3209 | 3023 | 23.80 | |||
| 19 | Bu | 3100 | 2921 | 30.09 | |||
| 20 | Bu | 1542 | 1453 | 20.00 | |||
| 21 | Bu | 1466 | 1381 | 3.23 | |||
| 22 | Bu | 1170 | 1103 | 0.33 | |||
| 23 | Bu | 1062 | 1000 | 5.21 | |||
| 24 | Bu | 359 | 338 | 14.25 |
| A | B | C |
|---|---|---|
| 1.35811 | 0.14863 | 0.14102 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.382 | 0.503 | 0.000 |
| N2 | -0.382 | -0.503 | 0.000 |
| C3 | -0.382 | 1.753 | 0.000 |
| C4 | 0.382 | -1.753 | 0.000 |
| H5 | -1.460 | 1.573 | 0.000 |
| H6 | 1.460 | -1.573 | 0.000 |
| H7 | -0.085 | 2.325 | 0.884 |
| H8 | -0.085 | 2.325 | -0.884 |
| H9 | 0.085 | -2.325 | 0.884 |
| H10 | 0.085 | -2.325 | -0.884 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2623 | 1.4655 | 2.2561 | 2.1303 | 2.3389 | 2.0780 | 2.0780 | 2.9768 | 2.9768 | N2 | 1.2623 | 2.2561 | 1.4655 | 2.3389 | 2.1303 | 2.9768 | 2.9768 | 2.0780 | 2.0780 | C3 | 1.4655 | 2.2561 | 3.5890 | 1.0935 | 3.8022 | 1.0931 | 1.0931 | 4.1987 | 4.1987 | C4 | 2.2561 | 1.4655 | 3.5890 | 3.8022 | 1.0935 | 4.1987 | 4.1987 | 1.0931 | 1.0931 | H5 | 2.1303 | 2.3389 | 1.0935 | 3.8022 | 4.2923 | 1.7991 | 1.7991 | 4.2846 | 4.2846 | H6 | 2.3389 | 2.1303 | 3.8022 | 1.0935 | 4.2923 | 4.2846 | 4.2846 | 1.7991 | 1.7991 | H7 | 2.0780 | 2.9768 | 1.0931 | 4.1987 | 1.7991 | 4.2846 | 1.7670 | 4.6523 | 4.9765 | H8 | 2.0780 | 2.9768 | 1.0931 | 4.1987 | 1.7991 | 4.2846 | 1.7670 | 4.9765 | 4.6523 | H9 | 2.9768 | 2.0780 | 4.1987 | 1.0931 | 4.2846 | 1.7991 | 4.6523 | 4.9765 | 1.7670 | H10 | 2.9768 | 2.0780 | 4.1987 | 1.0931 | 4.2846 | 1.7991 | 4.9765 | 4.6523 | 1.7670 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.380 | N1 | C3 | H5 | 111.891 | |
| N1 | C3 | H7 | 107.731 | N1 | C3 | H8 | 107.731 | |
| N2 | N1 | C3 | 111.380 | N2 | C4 | H6 | 111.891 | |
| N2 | C4 | H9 | 107.731 | N2 | C4 | H10 | 107.731 | |
| H5 | C3 | H7 | 110.735 | H5 | C3 | H8 | 110.735 | |
| H6 | C4 | H9 | 110.735 | H6 | C4 | H10 | 110.735 | |
| H7 | C3 | H8 | 107.855 | H9 | C4 | H10 | 107.855 |