| |
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 | -133.512077 |
| Energy at 298.15K | -133.517609 |
| HF Energy | -133.059368 |
| Nuclear repulsion energy | 71.829781 |
| 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' | 3196 | 3044 | 34.09 | |||
| 2 | A' | 3119 | 2971 | 29.34 | |||
| 3 | A' | 3057 | 2911 | 48.65 | |||
| 4 | A' | 3024 | 2880 | 40.80 | |||
| 5 | A' | 1754 | 1670 | 18.54 | |||
| 6 | A' | 1555 | 1481 | 17.91 | |||
| 7 | A' | 1522 | 1449 | 0.53 | |||
| 8 | A' | 1486 | 1415 | 2.65 | |||
| 9 | A' | 1276 | 1215 | 11.78 | |||
| 10 | A' | 1150 | 1095 | 0.90 | |||
| 11 | A' | 993 | 945 | 11.46 | |||
| 12 | A' | 498 | 475 | 5.38 | |||
| 13 | A" | 3146 | 2996 | 20.91 | |||
| 14 | A" | 1529 | 1456 | 3.34 | |||
| 15 | A" | 1164 | 1108 | 0.80 | |||
| 16 | A" | 1063 | 1012 | 18.44 | |||
| 17 | A" | 705 | 671 | 0.80 | |||
| 18 | A" | 212 | 202 | 7.59 |
| A | B | C |
|---|---|---|
| 1.73109 | 0.35502 | 0.31178 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.079 | -0.417 | 0.000 |
| N2 | 0.000 | 0.567 | 0.000 |
| C3 | 1.190 | 0.109 | 0.000 |
| H4 | -0.725 | -1.461 | 0.000 |
| H5 | -1.705 | -0.250 | 0.884 |
| H6 | -1.705 | -0.250 | -0.884 |
| H7 | 1.436 | -0.964 | 0.000 |
| H8 | 2.029 | 0.808 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4601 | 2.3291 | 1.1027 | 1.0964 | 1.0964 | 2.5736 | 3.3399 | N2 | 1.4601 | 1.2755 | 2.1539 | 2.0872 | 2.0872 | 2.0993 | 2.0427 | C3 | 2.3291 | 1.2755 | 2.4763 | 3.0485 | 3.0485 | 1.1008 | 1.0915 | H4 | 1.1027 | 2.1539 | 2.4763 | 1.7918 | 1.7918 | 2.2172 | 3.5678 | H5 | 1.0964 | 2.0872 | 3.0485 | 1.7918 | 1.7688 | 3.3404 | 3.9799 | H6 | 1.0964 | 2.0872 | 3.0485 | 1.7918 | 1.7688 | 3.3404 | 3.9799 | H7 | 2.5736 | 2.0993 | 1.1008 | 2.2172 | 3.3404 | 3.3404 | 1.8685 | H8 | 3.3399 | 2.0427 | 1.0915 | 3.5678 | 3.9799 | 3.9799 | 1.8685 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.570 | N2 | C1 | H4 | 113.644 | |
| N2 | C1 | H5 | 108.619 | N2 | C1 | H6 | 108.619 | |
| N2 | C3 | H7 | 123.959 | N2 | C3 | H8 | 119.109 | |
| H4 | C1 | H5 | 109.125 | H4 | C1 | H6 | 109.125 | |
| H5 | C1 | H6 | 107.533 | H7 | C3 | H8 | 116.932 |