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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 | -95.728184 |
| Energy at 298.15K | -95.733838 |
| HF Energy | -95.253277 |
| Nuclear repulsion energy | 42.112398 |
| 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' | 3522 | 3374 | ||||
| 2 | A' | 3090 | 2960 | ||||
| 3 | A' | 3013 | 2886 | ||||
| 4 | A' | 1672 | 1602 | ||||
| 5 | A' | 1520 | 1456 | ||||
| 6 | A' | 1468 | 1407 | ||||
| 7 | A' | 1192 | 1142 | ||||
| 8 | A' | 1078 | 1032 | ||||
| 9 | A' | 877 | 840 | ||||
| 10 | A" | 3599 | 3448 | ||||
| 11 | A" | 3117 | 2986 | ||||
| 12 | A" | 1541 | 1476 | ||||
| 13 | A" | 1364 | 1306 | ||||
| 14 | A" | 980 | 939 | ||||
| 15 | A" | 313 | 300 |
| A | B | C |
|---|---|---|
| 3.47305 | 0.76323 | 0.73491 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.052 | 0.703 | 0.000 |
| N2 | 0.052 | -0.759 | 0.000 |
| H3 | -0.938 | 1.169 | 0.000 |
| H4 | 0.591 | 1.059 | 0.874 |
| H5 | 0.591 | 1.059 | -0.874 |
| H6 | -0.457 | -1.096 | -0.807 |
| H7 | -0.457 | -1.096 | 0.807 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4623 | 1.0933 | 1.0873 | 1.0873 | 2.0358 | 2.0358 | N2 | 1.4623 | 2.1668 | 2.0884 | 2.0884 | 1.0110 | 1.0110 | H3 | 1.0933 | 2.1668 | 1.7645 | 1.7645 | 2.4512 | 2.4512 | H4 | 1.0873 | 2.0884 | 1.7645 | 1.7490 | 2.9267 | 2.3968 | H5 | 1.0873 | 2.0884 | 1.7645 | 1.7490 | 2.3968 | 2.9267 | H6 | 2.0358 | 1.0110 | 2.4512 | 2.9267 | 2.3968 | 1.6130 | H7 | 2.0358 | 1.0110 | 2.4512 | 2.3968 | 2.9267 | 1.6130 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.435 | C1 | N2 | H7 | 109.435 | |
| N2 | C1 | H3 | 115.201 | N2 | C1 | H4 | 109.101 | |
| N2 | C1 | H5 | 109.101 | H3 | C1 | H4 | 108.029 | |
| H3 | C1 | H5 | 108.029 | H4 | C1 | H5 | 107.080 | |
| H6 | N2 | H7 | 105.826 |