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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 | -23.963937 |
| Energy at 298.15K | -23.969465 |
| HF Energy | -23.538266 |
| Nuclear repulsion energy | 40.842731 |
| 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' | 3214 | 3063 | 32.83 | |||
| 2 | A' | 3139 | 2991 | 33.84 | |||
| 3 | A' | 3048 | 2904 | 62.56 | |||
| 4 | A' | 3022 | 2880 | 51.94 | |||
| 5 | A' | 1677 | 1598 | 13.99 | |||
| 6 | A' | 1541 | 1469 | 20.45 | |||
| 7 | A' | 1503 | 1432 | 0.74 | |||
| 8 | A' | 1473 | 1403 | 2.24 | |||
| 9 | A' | 1249 | 1190 | 11.29 | |||
| 10 | A' | 1136 | 1083 | 0.53 | |||
| 11 | A' | 977 | 930 | 13.05 | |||
| 12 | A' | 496 | 472 | 5.00 | |||
| 13 | A" | 3169 | 3020 | 21.11 | |||
| 14 | A" | 1513 | 1441 | 4.63 | |||
| 15 | A" | 1153 | 1098 | 2.51 | |||
| 16 | A" | 1056 | 1006 | 24.15 | |||
| 17 | A" | 701 | 668 | 0.65 | |||
| 18 | A" | 213 | 203 | 7.94 |
| A | B | C |
|---|---|---|
| 1.69893 | 0.35326 | 0.30935 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.084 | -0.417 | 0.000 |
| N2 | 0.000 | 0.576 | 0.000 |
| C3 | 1.196 | 0.100 | 0.000 |
| H4 | -0.722 | -1.457 | 0.000 |
| H5 | -1.707 | -0.248 | 0.884 |
| H6 | -1.707 | -0.248 | -0.884 |
| H7 | 1.427 | -0.976 | 0.000 |
| H8 | 2.035 | 0.797 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4698 | 2.3380 | 1.1015 | 1.0946 | 1.0946 | 2.5719 | 3.3462 | N2 | 1.4698 | 1.2875 | 2.1580 | 2.0914 | 2.0914 | 2.1082 | 2.0465 | C3 | 2.3380 | 1.2875 | 2.4714 | 3.0548 | 3.0548 | 1.1007 | 1.0899 | H4 | 1.1015 | 2.1580 | 2.4714 | 1.7926 | 1.7926 | 2.2023 | 3.5613 | H5 | 1.0946 | 2.0914 | 3.0548 | 1.7926 | 1.7678 | 3.3363 | 3.9839 | H6 | 1.0946 | 2.0914 | 3.0548 | 1.7926 | 1.7678 | 3.3363 | 3.9839 | H7 | 2.5719 | 2.1082 | 1.1007 | 2.2023 | 3.3363 | 3.3363 | 1.8742 | H8 | 3.3462 | 2.0465 | 1.0899 | 3.5613 | 3.9839 | 3.9839 | 1.8742 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 115.814 | N2 | C1 | H4 | 113.348 | |
| N2 | C1 | H5 | 108.397 | N2 | C1 | H6 | 108.397 | |
| N2 | C3 | H7 | 123.769 | N2 | C3 | H8 | 118.583 | |
| H4 | C1 | H5 | 109.419 | H4 | C1 | H6 | 109.419 | |
| H5 | C1 | H6 | 107.703 | H7 | C3 | H8 | 117.648 |