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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 | -170.675124 |
| Energy at 298.15K | -170.681667 |
| HF Energy | -170.107814 |
| Nuclear repulsion energy | 81.656260 |
| 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 | 3838 | 3698 | 21.62 | |||
| 2 | A | 3596 | 3464 | 2.52 | |||
| 3 | A | 3505 | 3377 | 1.88 | |||
| 4 | A | 3140 | 3025 | 25.12 | |||
| 5 | A | 3065 | 2952 | 47.38 | |||
| 6 | A | 1668 | 1607 | 25.24 | |||
| 7 | A | 1506 | 1451 | 0.08 | |||
| 8 | A | 1427 | 1374 | 42.50 | |||
| 9 | A | 1389 | 1339 | 1.08 | |||
| 10 | A | 1376 | 1325 | 2.78 | |||
| 11 | A | 1169 | 1126 | 40.14 | |||
| 12 | A | 1117 | 1076 | 25.29 | |||
| 13 | A | 1024 | 987 | 216.56 | |||
| 14 | A | 913 | 879 | 3.54 | |||
| 15 | A | 839 | 808 | 117.79 | |||
| 16 | A | 476 | 459 | 41.50 | |||
| 17 | A | 388 | 374 | 86.22 | |||
| 18 | A | 271 | 261 | 69.87 |
| A | B | C |
|---|---|---|
| 1.26654 | 0.31490 | 0.28290 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.236 | -0.160 | -0.019 |
| C2 | -0.030 | 0.541 | 0.048 |
| O3 | -1.207 | -0.267 | -0.117 |
| H4 | 1.285 | -0.716 | -0.873 |
| H5 | 1.345 | -0.801 | 0.767 |
| H6 | -0.071 | 1.089 | 1.006 |
| H7 | -0.076 | 1.267 | -0.777 |
| H8 | -1.299 | -0.829 | 0.662 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4488 | 2.4468 | 1.0203 | 1.0203 | 2.0782 | 2.0817 | 2.7085 | C2 | 1.4488 | 1.4371 | 2.0393 | 2.0519 | 1.1044 | 1.0999 | 1.9660 | O3 | 2.4468 | 1.4371 | 2.6424 | 2.7529 | 2.0954 | 2.0168 | 0.9651 | H4 | 1.0203 | 2.0393 | 2.6424 | 1.6442 | 2.9374 | 2.4069 | 3.0079 | H5 | 1.0203 | 2.0519 | 2.7529 | 1.6442 | 2.3735 | 2.9466 | 2.6461 | H6 | 2.0782 | 1.1044 | 2.0954 | 2.9374 | 2.3735 | 1.7924 | 2.3034 | H7 | 2.0817 | 1.0999 | 2.0168 | 2.4069 | 2.9466 | 1.7924 | 2.8215 | H8 | 2.7085 | 1.9660 | 0.9651 | 3.0079 | 2.6461 | 2.3034 | 2.8215 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.956 | N1 | C2 | H6 | 108.209 | |
| N1 | C2 | H7 | 108.748 | C2 | N1 | H4 | 110.151 | |
| C2 | N1 | H5 | 111.224 | C2 | O3 | H8 | 108.243 | |
| O3 | C2 | H6 | 110.387 | O3 | C2 | H7 | 104.515 | |
| H4 | N1 | H5 | 107.363 | H6 | C2 | H7 | 108.801 |