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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -95.634655 |
| Energy at 298.15K | -95.640321 |
| HF Energy | -95.250006 |
| Nuclear repulsion energy | 41.915039 |
| 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' | 3506 | 3376 | ||||
| 2 | A' | 3093 | 2979 | ||||
| 3 | A' | 3005 | 2894 | ||||
| 4 | A' | 1664 | 1602 | ||||
| 5 | A' | 1508 | 1452 | ||||
| 6 | A' | 1481 | 1427 | ||||
| 7 | A' | 1201 | 1156 | ||||
| 8 | A' | 1065 | 1025 | ||||
| 9 | A' | 892 | 859 | ||||
| 10 | A" | 3594 | 3462 | ||||
| 11 | A" | 3132 | 3017 | ||||
| 12 | A" | 1528 | 1472 | ||||
| 13 | A" | 1368 | 1318 | ||||
| 14 | A" | 982 | 946 | ||||
| 15 | A" | 323 | 311 |
| A | B | C |
|---|---|---|
| 3.44067 | 0.75644 | 0.72740 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.051 | 0.708 | 0.000 |
| N2 | 0.051 | -0.762 | 0.000 |
| H3 | -0.945 | 1.171 | 0.000 |
| H4 | 0.591 | 1.063 | 0.881 |
| H5 | 0.591 | 1.063 | -0.881 |
| H6 | -0.451 | -1.105 | -0.813 |
| H7 | -0.451 | -1.105 | 0.813 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4694 | 1.0990 | 1.0923 | 1.0923 | 2.0491 | 2.0491 | N2 | 1.4694 | 2.1745 | 2.0967 | 2.0967 | 1.0149 | 1.0149 | H3 | 1.0990 | 2.1745 | 1.7740 | 1.7740 | 2.4671 | 2.4671 | H4 | 1.0923 | 2.0967 | 1.7740 | 1.7616 | 2.9416 | 2.4063 | H5 | 1.0923 | 2.0967 | 1.7740 | 1.7616 | 2.4063 | 2.9416 | H6 | 2.0491 | 1.0149 | 2.4671 | 2.9416 | 2.4063 | 1.6252 | H7 | 2.0491 | 1.0149 | 2.4671 | 2.4063 | 2.9416 | 1.6252 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.789 | C1 | N2 | H7 | 109.789 | |
| N2 | C1 | H3 | 114.936 | N2 | C1 | H4 | 108.981 | |
| N2 | C1 | H5 | 108.981 | H3 | C1 | H4 | 108.105 | |
| H3 | C1 | H5 | 108.105 | H4 | C1 | H5 | 107.486 | |
| H6 | N2 | H7 | 106.379 |