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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -133.532457 |
| Energy at 298.15K | -133.538015 |
| HF Energy | -133.067921 |
| Nuclear repulsion energy | 72.093573 |
| 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' | 3267 | 3052 | 31.91 | |||
| 2 | A' | 3196 | 2986 | 26.58 | |||
| 3 | A' | 3110 | 2906 | 46.60 | |||
| 4 | A' | 3081 | 2879 | 42.75 | |||
| 5 | A' | 1733 | 1619 | 18.08 | |||
| 6 | A' | 1568 | 1465 | 16.61 | |||
| 7 | A' | 1533 | 1433 | 0.48 | |||
| 8 | A' | 1491 | 1393 | 3.62 | |||
| 9 | A' | 1273 | 1189 | 12.00 | |||
| 10 | A' | 1157 | 1081 | 0.66 | |||
| 11 | A' | 999 | 934 | 11.33 | |||
| 12 | A' | 494 | 462 | 4.87 | |||
| 13 | A" | 3228 | 3016 | 16.97 | |||
| 14 | A" | 1543 | 1442 | 2.87 | |||
| 15 | A" | 1171 | 1094 | 1.11 | |||
| 16 | A" | 1078 | 1007 | 15.97 | |||
| 17 | A" | 713 | 667 | 0.64 | |||
| 18 | A" | 219 | 205 | 7.50 |
| A | B | C |
|---|---|---|
| 1.73841 | 0.35798 | 0.31400 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.076 | -0.410 | 0.000 |
| N2 | 0.000 | 0.568 | 0.000 |
| C3 | 1.188 | 0.101 | 0.000 |
| H4 | -0.726 | -1.448 | 0.000 |
| H5 | -1.698 | -0.246 | 0.877 |
| H6 | -1.698 | -0.246 | -0.877 |
| H7 | 1.422 | -0.967 | 0.000 |
| H8 | 2.024 | 0.790 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4539 | 2.3208 | 1.0950 | 1.0881 | 1.0881 | 2.5594 | 3.3244 | N2 | 1.4539 | 1.2766 | 2.1424 | 2.0771 | 2.0771 | 2.0927 | 2.0365 | C3 | 2.3208 | 1.2766 | 2.4620 | 3.0363 | 3.0363 | 1.0934 | 1.0837 | H4 | 1.0950 | 2.1424 | 2.4620 | 1.7776 | 1.7776 | 2.2012 | 3.5456 | H5 | 1.0881 | 2.0771 | 3.0363 | 1.7776 | 1.7546 | 3.3206 | 3.9621 | H6 | 1.0881 | 2.0771 | 3.0363 | 1.7776 | 1.7546 | 3.3206 | 3.9621 | H7 | 2.5594 | 2.0927 | 1.0934 | 2.2012 | 3.3206 | 3.3206 | 1.8574 | H8 | 3.3244 | 2.0365 | 1.0837 | 3.5456 | 3.9621 | 3.9621 | 1.8574 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.262 | N2 | C1 | H4 | 113.643 | |
| N2 | C1 | H5 | 108.745 | N2 | C1 | H6 | 108.745 | |
| N2 | C3 | H7 | 123.829 | N2 | C3 | H8 | 119.052 | |
| H4 | C1 | H5 | 109.031 | H4 | C1 | H6 | 109.031 | |
| H5 | C1 | H6 | 107.468 | H7 | C3 | H8 | 117.119 |