| |
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 | -170.684808 |
| Energy at 298.15K | -170.691468 |
| HF Energy | -170.142053 |
| Nuclear repulsion energy | 82.268735 |
| 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 | 3855 | 3654 | 22.21 | |||
| 2 | A | 3665 | 3474 | 5.26 | |||
| 3 | A | 3560 | 3375 | 2.24 | |||
| 4 | A | 3197 | 3030 | 24.95 | |||
| 5 | A | 3104 | 2942 | 52.34 | |||
| 6 | A | 1675 | 1588 | 34.10 | |||
| 7 | A | 1532 | 1452 | 0.04 | |||
| 8 | A | 1467 | 1391 | 43.04 | |||
| 9 | A | 1416 | 1342 | 0.45 | |||
| 10 | A | 1389 | 1317 | 4.20 | |||
| 11 | A | 1193 | 1131 | 28.70 | |||
| 12 | A | 1123 | 1064 | 30.00 | |||
| 13 | A | 1021 | 968 | 247.23 | |||
| 14 | A | 936 | 888 | 3.17 | |||
| 15 | A | 844 | 800 | 157.79 | |||
| 16 | A | 492 | 467 | 67.93 | |||
| 17 | A | 421 | 399 | 102.29 | |||
| 18 | A | 323 | 306 | 65.58 |
| A | B | C |
|---|---|---|
| 1.28513 | 0.31990 | 0.28692 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.221 | -0.160 | -0.025 |
| C2 | -0.029 | 0.539 | 0.049 |
| O3 | -1.205 | -0.260 | -0.109 |
| H4 | 1.275 | -0.711 | -0.872 |
| H5 | 1.362 | -0.773 | 0.767 |
| H6 | -0.058 | 1.076 | 1.000 |
| H7 | -0.081 | 1.258 | -0.765 |
| H8 | -1.225 | -0.881 | 0.627 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4348 | 2.4300 | 1.0119 | 1.0117 | 2.0528 | 2.0628 | 2.6326 | C2 | 1.4348 | 1.4308 | 2.0279 | 2.0432 | 1.0920 | 1.0866 | 1.9450 | O3 | 2.4300 | 1.4308 | 2.6338 | 2.7606 | 2.0808 | 1.9995 | 0.9636 | H4 | 1.0119 | 2.0279 | 2.6338 | 1.6433 | 2.9108 | 2.3931 | 2.9206 | H5 | 1.0117 | 2.0432 | 2.7606 | 1.6433 | 2.3429 | 2.9251 | 2.5929 | H6 | 2.0528 | 1.0920 | 2.0808 | 2.9108 | 2.3429 | 1.7737 | 2.3087 | H7 | 2.0628 | 1.0866 | 1.9995 | 2.3931 | 2.9251 | 1.7737 | 2.7969 | H8 | 2.6326 | 1.9450 | 0.9636 | 2.9206 | 2.5929 | 2.3087 | 2.7969 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.985 | N1 | C2 | H6 | 107.896 | |
| N1 | C2 | H7 | 109.017 | C2 | N1 | H4 | 110.768 | |
| C2 | N1 | H5 | 112.106 | C2 | O3 | H8 | 107.026 | |
| O3 | C2 | H6 | 110.414 | O3 | C2 | H7 | 104.338 | |
| H4 | N1 | H5 | 108.597 | H6 | C2 | H7 | 109.000 |