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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 | -207.573204 |
| Energy at 298.15K | |
| HF Energy | -206.753722 |
| Nuclear repulsion energy | 104.209403 |
| 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' | 3257 | 3148 | ||||
| 2 | A' | 3176 | 3070 | ||||
| 3 | A' | 3153 | 3048 | ||||
| 4 | A' | 1654 | 1599 | ||||
| 5 | A' | 1515 | 1464 | ||||
| 6 | A' | 1412 | 1365 | ||||
| 7 | A' | 1275 | 1233 | ||||
| 8 | A' | 1136 | 1099 | ||||
| 9 | A' | 885 | 855 | ||||
| 10 | A' | 604 | 584 | ||||
| 11 | A' | 343 | 332 | ||||
| 12 | A" | 982 | 949 | ||||
| 13 | A" | 963 | 931 | ||||
| 14 | A" | 654 | 632 | ||||
| 15 | A" | 158 | 153 |
| A | B | C |
|---|---|---|
| 1.75232 | 0.16871 | 0.15389 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.213 | 1.222 | 0.000 |
| C2 | 0.000 | 0.652 | 0.000 |
| N3 | -0.041 | -0.784 | 0.000 |
| O4 | -1.183 | -1.227 | 0.000 |
| H5 | 2.096 | 0.594 | 0.000 |
| H6 | 1.334 | 2.297 | 0.000 |
| H7 | -0.952 | 1.173 | 0.000 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3398 | 2.3649 | 3.4256 | 1.0838 | 1.0819 | 2.1656 | C2 | 1.3398 | 1.4358 | 2.2202 | 2.0967 | 2.1181 | 1.0858 | N3 | 2.3649 | 1.4358 | 1.2249 | 2.5425 | 3.3733 | 2.1583 | O4 | 3.4256 | 2.2202 | 1.2249 | 3.7505 | 4.3305 | 2.4112 | H5 | 1.0838 | 2.0967 | 2.5425 | 3.7505 | 1.8655 | 3.1029 | H6 | 1.0819 | 2.1181 | 3.3733 | 4.3305 | 1.8655 | 2.5479 | H7 | 2.1656 | 1.0858 | 2.1583 | 2.4112 | 3.1029 | 2.5479 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 116.823 | C1 | C2 | H7 | 126.128 | |
| C2 | C1 | H5 | 119.416 | C2 | C1 | H6 | 121.637 | |
| C2 | N3 | O4 | 112.882 | N3 | C2 | H7 | 117.049 | |
| H5 | C1 | H6 | 118.946 |