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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -170.626134 |
| Energy at 298.15K | -170.632750 |
| HF Energy | -170.092873 |
| Nuclear repulsion energy | 82.194355 |
| 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 | 3943 | 3669 | 23.92 | |||
| 2 | A | 3722 | 3463 | 5.16 | |||
| 3 | A | 3623 | 3371 | 1.62 | |||
| 4 | A | 3233 | 3009 | 26.71 | |||
| 5 | A | 3147 | 2928 | 50.94 | |||
| 6 | A | 1724 | 1604 | 39.75 | |||
| 7 | A | 1568 | 1459 | 0.11 | |||
| 8 | A | 1468 | 1366 | 51.99 | |||
| 9 | A | 1425 | 1326 | 0.72 | |||
| 10 | A | 1405 | 1307 | 4.27 | |||
| 11 | A | 1192 | 1109 | 49.83 | |||
| 12 | A | 1138 | 1059 | 31.77 | |||
| 13 | A | 1057 | 984 | 231.70 | |||
| 14 | A | 930 | 865 | 3.50 | |||
| 15 | A | 852 | 793 | 160.25 | |||
| 16 | A | 489 | 455 | 52.31 | |||
| 17 | A | 405 | 377 | 111.94 | |||
| 18 | A | 301 | 280 | 89.10 |
| A | B | C |
|---|---|---|
| 1.28709 | 0.31841 | 0.28608 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.225 | -0.161 | -0.021 |
| C2 | -0.031 | 0.539 | 0.048 |
| O3 | -1.202 | -0.263 | -0.114 |
| H4 | 1.291 | -0.702 | -0.872 |
| H5 | 1.364 | -0.779 | 0.768 |
| H6 | -0.068 | 1.076 | 0.997 |
| H7 | -0.078 | 1.256 | -0.765 |
| H8 | -1.285 | -0.848 | 0.644 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4393 | 2.4312 | 1.0110 | 1.0108 | 2.0588 | 2.0646 | 2.6863 | C2 | 1.4393 | 1.4288 | 2.0329 | 2.0485 | 1.0908 | 1.0858 | 1.9625 | O3 | 2.4312 | 1.4288 | 2.6420 | 2.7616 | 2.0767 | 1.9987 | 0.9611 | H4 | 1.0110 | 2.0329 | 2.6420 | 1.6430 | 2.9157 | 2.3919 | 2.9924 | H5 | 1.0108 | 2.0485 | 2.7616 | 1.6430 | 2.3541 | 2.9273 | 2.6528 | H6 | 2.0588 | 1.0908 | 2.0767 | 2.9157 | 2.3541 | 1.7715 | 2.3035 | H7 | 2.0646 | 1.0858 | 1.9987 | 2.3919 | 2.9273 | 1.7715 | 2.8053 | H8 | 2.6863 | 1.9625 | 0.9611 | 2.9924 | 2.6528 | 2.3035 | 2.8053 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.920 | N1 | C2 | H6 | 108.130 | |
| N1 | C2 | H7 | 108.884 | C2 | N1 | H4 | 110.915 | |
| C2 | N1 | H5 | 112.281 | C2 | O3 | H8 | 108.825 | |
| O3 | C2 | H6 | 110.304 | O3 | C2 | H7 | 104.452 | |
| H4 | N1 | H5 | 108.710 | H6 | C2 | H7 | 108.946 |