| |
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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -95.534787 |
| Energy at 298.15K | -95.540475 |
| HF Energy | -95.208713 |
| Nuclear repulsion energy | 41.843376 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3482 | 3316 | 1.84 | |||
| 2 | A' | 3108 | 2959 | 41.21 | |||
| 3 | A' | 3014 | 2870 | 76.69 | |||
| 4 | A' | 1732 | 1649 | 25.51 | |||
| 5 | A' | 1549 | 1475 | 6.36 | |||
| 6 | A' | 1504 | 1433 | 1.87 | |||
| 7 | A' | 1219 | 1161 | 13.36 | |||
| 8 | A' | 1091 | 1039 | 6.25 | |||
| 9 | A' | 918 | 874 | 162.51 | |||
| 10 | A" | 3569 | 3399 | 0.58 | |||
| 11 | A" | 3148 | 2998 | 33.65 | |||
| 12 | A" | 1566 | 1491 | 1.88 | |||
| 13 | A" | 1393 | 1327 | 0.06 | |||
| 14 | A" | 996 | 949 | 0.02 | |||
| 15 | A" | 338 | 322 | 46.51 |
| A | B | C |
|---|---|---|
| 3.40881 | 0.75600 | 0.72770 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.050 | 0.706 | 0.000 |
| N2 | 0.050 | -0.760 | 0.000 |
| H3 | -0.947 | 1.181 | 0.000 |
| H4 | 0.593 | 1.062 | 0.883 |
| H5 | 0.593 | 1.062 | -0.883 |
| H6 | -0.448 | -1.110 | -0.816 |
| H7 | -0.448 | -1.110 | 0.816 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4657 | 1.1044 | 1.0964 | 1.0964 | 2.0522 | 2.0522 | N2 | 1.4657 | 2.1817 | 2.0966 | 2.0966 | 1.0185 | 1.0185 | H3 | 1.1044 | 2.1817 | 1.7794 | 1.7794 | 2.4823 | 2.4823 | H4 | 1.0964 | 2.0966 | 1.7794 | 1.7664 | 2.9482 | 2.4099 | H5 | 1.0964 | 2.0966 | 1.7794 | 1.7664 | 2.4099 | 2.9482 | H6 | 2.0522 | 1.0185 | 2.4823 | 2.9482 | 2.4099 | 1.6328 | H7 | 2.0522 | 1.0185 | 2.4823 | 2.4099 | 2.9482 | 1.6328 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.099 | C1 | N2 | H7 | 110.099 | |
| N2 | C1 | H3 | 115.465 | N2 | C1 | H4 | 108.981 | |
| N2 | C1 | H5 | 108.981 | H3 | C1 | H4 | 107.899 | |
| H3 | C1 | H5 | 107.899 | H4 | C1 | H5 | 107.323 | |
| H6 | N2 | H7 | 106.565 |
Electronic state