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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -188.710681 |
| Energy at 298.15K | -188.718042 |
| HF Energy | -188.063795 |
| Nuclear repulsion energy | 119.177107 |
| 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 | 3148 | 3029 | ||||
| 2 | Ag | 3051 | 2935 | ||||
| 3 | Ag | 1624 | 1563 | ||||
| 4 | Ag | 1515 | 1457 | ||||
| 5 | Ag | 1447 | 1392 | ||||
| 6 | Ag | 1229 | 1182 | ||||
| 7 | Ag | 944 | 909 | ||||
| 8 | Ag | 600 | 577 | ||||
| 9 | Au | 3137 | 3018 | ||||
| 10 | Au | 1517 | 1460 | ||||
| 11 | Au | 1150 | 1106 | ||||
| 12 | Au | 288 | 277 | ||||
| 13 | Au | 142 | 137 | ||||
| 14 | Bg | 3137 | 3018 | ||||
| 15 | Bg | 1517 | 1459 | ||||
| 16 | Bg | 1054 | 1014 | ||||
| 17 | Bg | 209 | 201 | ||||
| 18 | Bu | 3148 | 3028 | ||||
| 19 | Bu | 3050 | 2934 | ||||
| 20 | Bu | 1522 | 1465 | ||||
| 21 | Bu | 1447 | 1392 | ||||
| 22 | Bu | 1158 | 1114 | ||||
| 23 | Bu | 1040 | 1000 | ||||
| 24 | Bu | 355 | 342 |
| A | B | C |
|---|---|---|
| 1.35182 | 0.14743 | 0.13994 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.382 | 0.501 | 0.000 |
| N2 | -0.382 | -0.501 | 0.000 |
| C3 | -0.382 | 1.761 | 0.000 |
| C4 | 0.382 | -1.761 | 0.000 |
| H5 | -1.465 | 1.583 | 0.000 |
| H6 | 1.465 | -1.583 | 0.000 |
| H7 | -0.084 | 2.334 | 0.887 |
| H8 | -0.084 | 2.334 | -0.887 |
| H9 | 0.084 | -2.334 | 0.887 |
| H10 | 0.084 | -2.334 | -0.887 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2601 | 1.4747 | 2.2622 | 2.1411 | 2.3478 | 2.0895 | 2.0895 | 2.9854 | 2.9854 | N2 | 1.2601 | 2.2622 | 1.4747 | 2.3478 | 2.1411 | 2.9854 | 2.9854 | 2.0895 | 2.0895 | C3 | 1.4747 | 2.2622 | 3.6050 | 1.0974 | 3.8205 | 1.0976 | 1.0976 | 4.2164 | 4.2164 | C4 | 2.2622 | 1.4747 | 3.6050 | 3.8205 | 1.0974 | 4.2164 | 4.2164 | 1.0976 | 1.0976 | H5 | 2.1411 | 2.3478 | 1.0974 | 3.8205 | 4.3133 | 1.8059 | 1.8059 | 4.3042 | 4.3042 | H6 | 2.3478 | 2.1411 | 3.8205 | 1.0974 | 4.3133 | 4.3042 | 4.3042 | 1.8059 | 1.8059 | H7 | 2.0895 | 2.9854 | 1.0976 | 4.2164 | 1.8059 | 4.3042 | 1.7750 | 4.6710 | 4.9969 | H8 | 2.0895 | 2.9854 | 1.0976 | 4.2164 | 1.8059 | 4.3042 | 1.7750 | 4.9969 | 4.6710 | H9 | 2.9854 | 2.0895 | 4.2164 | 1.0976 | 4.3042 | 1.8059 | 4.6710 | 4.9969 | 1.7750 | H10 | 2.9854 | 2.0895 | 4.2164 | 1.0976 | 4.3042 | 1.8059 | 4.9969 | 4.6710 | 1.7750 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.380 | N1 | C3 | H5 | 111.860 | |
| N1 | C3 | H7 | 107.742 | N1 | C3 | H8 | 107.742 | |
| N2 | N1 | C3 | 111.380 | N2 | C4 | H6 | 111.860 | |
| N2 | C4 | H9 | 107.742 | N2 | C4 | H10 | 107.742 | |
| H5 | C3 | H7 | 110.714 | H5 | C3 | H8 | 110.714 | |
| H6 | C4 | H9 | 110.714 | H6 | C4 | H10 | 110.714 | |
| H7 | C3 | H8 | 107.911 | H9 | C4 | H10 | 107.911 |