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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 | -133.518811 |
| Energy at 298.15K | -133.524365 |
| HF Energy | -133.067733 |
| Nuclear repulsion energy | 72.019842 |
| 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' | 3264 | 3056 | 32.12 | |||
| 2 | A' | 3192 | 2989 | 26.86 | |||
| 3 | A' | 3107 | 2910 | 46.67 | |||
| 4 | A' | 3079 | 2883 | 42.93 | |||
| 5 | A' | 1729 | 1619 | 18.07 | |||
| 6 | A' | 1565 | 1465 | 16.33 | |||
| 7 | A' | 1531 | 1433 | 0.51 | |||
| 8 | A' | 1488 | 1394 | 3.88 | |||
| 9 | A' | 1271 | 1190 | 11.99 | |||
| 10 | A' | 1154 | 1081 | 0.66 | |||
| 11 | A' | 997 | 934 | 11.23 | |||
| 12 | A' | 494 | 463 | 4.81 | |||
| 13 | A" | 3224 | 3019 | 17.35 | |||
| 14 | A" | 1540 | 1442 | 2.76 | |||
| 15 | A" | 1169 | 1095 | 1.19 | |||
| 16 | A" | 1075 | 1007 | 15.94 | |||
| 17 | A" | 712 | 667 | 0.64 | |||
| 18 | A" | 219 | 205 | 7.46 |
| A | B | C |
|---|---|---|
| 1.73263 | 0.35743 | 0.31344 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.077 | -0.411 | 0.000 |
| N2 | 0.000 | 0.569 | 0.000 |
| C3 | 1.189 | 0.101 | 0.000 |
| H4 | -0.725 | -1.449 | 0.000 |
| H5 | -1.699 | -0.247 | 0.878 |
| H6 | -1.699 | -0.247 | -0.878 |
| H7 | 1.423 | -0.968 | 0.000 |
| H8 | 2.026 | 0.790 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4558 | 2.3225 | 1.0961 | 1.0892 | 1.0892 | 2.5609 | 3.3272 | N2 | 1.4558 | 1.2779 | 2.1449 | 2.0795 | 2.0795 | 2.0949 | 2.0383 | C3 | 2.3225 | 1.2779 | 2.4633 | 3.0387 | 3.0387 | 1.0944 | 1.0847 | H4 | 1.0961 | 2.1449 | 2.4633 | 1.7795 | 1.7795 | 2.2016 | 3.5479 | H5 | 1.0892 | 2.0795 | 3.0387 | 1.7795 | 1.7566 | 3.3228 | 3.9656 | H6 | 1.0892 | 2.0795 | 3.0387 | 1.7795 | 1.7566 | 3.3228 | 3.9656 | H7 | 2.5609 | 2.0949 | 1.0944 | 2.2016 | 3.3228 | 3.3228 | 1.8592 | H8 | 3.3272 | 2.0383 | 1.0847 | 3.5479 | 3.9656 | 3.9656 | 1.8592 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.181 | N2 | C1 | H4 | 113.637 | |
| N2 | C1 | H5 | 108.733 | N2 | C1 | H6 | 108.733 | |
| N2 | C3 | H7 | 123.849 | N2 | C3 | H8 | 119.028 | |
| H4 | C1 | H5 | 109.037 | H4 | C1 | H6 | 109.037 | |
| H5 | C1 | H6 | 107.488 | H7 | C3 | H8 | 117.123 |