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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 | -95.543733 |
| Energy at 298.15K | -95.549440 |
| HF Energy | -95.231458 |
| Nuclear repulsion energy | 42.115987 |
| 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' | 3613 | 3357 | 1.44 | |||
| 2 | A' | 3149 | 2926 | 43.84 | |||
| 3 | A' | 3058 | 2841 | 81.27 | |||
| 4 | A' | 1781 | 1655 | 35.52 | |||
| 5 | A' | 1560 | 1449 | 7.19 | |||
| 6 | A' | 1522 | 1414 | 1.62 | |||
| 7 | A' | 1231 | 1144 | 15.82 | |||
| 8 | A' | 1113 | 1035 | 11.72 | |||
| 9 | A' | 927 | 861 | 171.68 | |||
| 10 | A" | 3693 | 3431 | 0.04 | |||
| 11 | A" | 3188 | 2962 | 37.27 | |||
| 12 | A" | 1578 | 1466 | 4.04 | |||
| 13 | A" | 1416 | 1316 | 0.07 | |||
| 14 | A" | 1011 | 939 | 0.00 | |||
| 15 | A" | 337 | 313 | 45.35 |
| A | B | C |
|---|---|---|
| 3.47076 | 0.76419 | 0.73460 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.050 | 0.703 | 0.000 |
| N2 | 0.050 | -0.758 | 0.000 |
| H3 | -0.944 | 1.166 | 0.000 |
| H4 | 0.589 | 1.061 | 0.877 |
| H5 | 0.589 | 1.061 | -0.877 |
| H6 | -0.443 | -1.101 | -0.810 |
| H7 | -0.443 | -1.101 | 0.810 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4607 | 1.0970 | 1.0900 | 1.0900 | 2.0379 | 2.0379 | N2 | 1.4607 | 2.1657 | 2.0897 | 2.0897 | 1.0081 | 1.0081 | H3 | 1.0970 | 2.1657 | 1.7697 | 1.7697 | 2.4591 | 2.4591 | H4 | 1.0900 | 2.0897 | 1.7697 | 1.7548 | 2.9297 | 2.3963 | H5 | 1.0900 | 2.0897 | 1.7697 | 1.7548 | 2.3963 | 2.9297 | H6 | 2.0379 | 1.0081 | 2.4591 | 2.9297 | 2.3963 | 1.6192 | H7 | 2.0379 | 1.0081 | 2.4591 | 2.3963 | 2.9297 | 1.6192 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.910 | C1 | N2 | H7 | 109.910 | |
| N2 | C1 | H3 | 114.978 | N2 | C1 | H4 | 109.155 | |
| N2 | C1 | H5 | 109.155 | H3 | C1 | H4 | 108.032 | |
| H3 | C1 | H5 | 108.032 | H4 | C1 | H5 | 107.211 | |
| H6 | N2 | H7 | 106.850 |
Electronic state