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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 | -188.830510 |
| Energy at 298.15K | -188.837934 |
| HF Energy | -188.088776 |
| Nuclear repulsion energy | 120.120146 |
| 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 | 3195 | 3026 | 0.00 | |||
| 2 | Ag | 3093 | 2929 | 0.00 | |||
| 3 | Ag | 1715 | 1625 | 0.00 | |||
| 4 | Ag | 1509 | 1430 | 0.00 | |||
| 5 | Ag | 1453 | 1376 | 0.00 | |||
| 6 | Ag | 1248 | 1182 | 0.00 | |||
| 7 | Ag | 957 | 906 | 0.00 | |||
| 8 | Ag | 609 | 577 | 0.00 | |||
| 9 | Au | 3181 | 3013 | 20.11 | |||
| 10 | Au | 1512 | 1432 | 11.58 | |||
| 11 | Au | 1160 | 1099 | 1.05 | |||
| 12 | Au | 295 | 279 | 6.51 | |||
| 13 | Au | 149 | 141 | 1.47 | |||
| 14 | Bg | 3181 | 3013 | 0.00 | |||
| 15 | Bg | 1511 | 1432 | 0.00 | |||
| 16 | Bg | 1063 | 1007 | 0.00 | |||
| 17 | Bg | 208 | 197 | 0.00 | |||
| 18 | Bu | 3195 | 3026 | 21.82 | |||
| 19 | Bu | 3092 | 2929 | 30.23 | |||
| 20 | Bu | 1516 | 1436 | 18.24 | |||
| 21 | Bu | 1452 | 1375 | 1.77 | |||
| 22 | Bu | 1162 | 1100 | 0.84 | |||
| 23 | Bu | 1066 | 1009 | 4.91 | |||
| 24 | Bu | 359 | 340 | 14.07 |
| A | B | C |
|---|---|---|
| 1.38931 | 0.14913 | 0.14176 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.375 | 0.493 | 0.000 |
| N2 | -0.375 | -0.493 | 0.000 |
| C3 | -0.375 | 1.752 | 0.000 |
| C4 | 0.375 | -1.752 | 0.000 |
| H5 | -1.453 | 1.584 | 0.000 |
| H6 | 1.453 | -1.584 | 0.000 |
| H7 | -0.075 | 2.324 | 0.881 |
| H8 | -0.075 | 2.324 | -0.881 |
| H9 | 0.075 | -2.324 | 0.881 |
| H10 | 0.075 | -2.324 | -0.881 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2388 | 1.4655 | 2.2454 | 2.1289 | 2.3404 | 2.0808 | 2.0808 | 2.9665 | 2.9665 | N2 | 1.2388 | 2.2454 | 1.4655 | 2.3404 | 2.1289 | 2.9665 | 2.9665 | 2.0808 | 2.0808 | C3 | 1.4655 | 2.2454 | 3.5839 | 1.0914 | 3.8044 | 1.0919 | 1.0919 | 4.1943 | 4.1943 | C4 | 2.2454 | 1.4655 | 3.5839 | 3.8044 | 1.0914 | 4.1943 | 4.1943 | 1.0919 | 1.0919 | H5 | 2.1289 | 2.3404 | 1.0914 | 3.8044 | 4.2994 | 1.7949 | 1.7949 | 4.2876 | 4.2876 | H6 | 2.3404 | 2.1289 | 3.8044 | 1.0914 | 4.2994 | 4.2876 | 4.2876 | 1.7949 | 1.7949 | H7 | 2.0808 | 2.9665 | 1.0919 | 4.1943 | 1.7949 | 4.2876 | 1.7620 | 4.6498 | 4.9724 | H8 | 2.0808 | 2.9665 | 1.0919 | 4.1943 | 1.7949 | 4.2876 | 1.7620 | 4.9724 | 4.6498 | H9 | 2.9665 | 2.0808 | 4.1943 | 1.0919 | 4.2876 | 1.7949 | 4.6498 | 4.9724 | 1.7620 | H10 | 2.9665 | 2.0808 | 4.1943 | 1.0919 | 4.2876 | 1.7949 | 4.9724 | 4.6498 | 1.7620 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.990 | N1 | C3 | H5 | 111.904 | |
| N1 | C3 | H7 | 108.017 | N1 | C3 | H8 | 108.017 | |
| N2 | N1 | C3 | 111.990 | N2 | C4 | H6 | 111.904 | |
| N2 | C4 | H9 | 108.017 | N2 | C4 | H10 | 108.017 | |
| H5 | C3 | H7 | 110.588 | H5 | C3 | H8 | 110.588 | |
| H6 | C4 | H9 | 110.588 | H6 | C4 | H10 | 110.588 | |
| H7 | C3 | H8 | 107.571 | H9 | C4 | H10 | 107.571 |