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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 | -170.634107 |
| Energy at 298.15K | -170.640775 |
| HF Energy | -170.089511 |
| Nuclear repulsion energy | 82.087590 |
| 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 | 3850 | 3850 | 15.62 | |||
| 2 | A | 3587 | 3587 | 0.31 | |||
| 3 | A | 3502 | 3502 | 0.95 | |||
| 4 | A | 3147 | 3147 | 37.21 | |||
| 5 | A | 3059 | 3059 | 68.76 | |||
| 6 | A | 1682 | 1682 | 18.07 | |||
| 7 | A | 1518 | 1518 | 0.67 | |||
| 8 | A | 1451 | 1451 | 56.83 | |||
| 9 | A | 1411 | 1411 | 1.59 | |||
| 10 | A | 1404 | 1404 | 1.84 | |||
| 11 | A | 1191 | 1191 | 23.65 | |||
| 12 | A | 1144 | 1144 | 27.74 | |||
| 13 | A | 1078 | 1078 | 222.04 | |||
| 14 | A | 928 | 928 | 3.94 | |||
| 15 | A | 911 | 911 | 105.62 | |||
| 16 | A | 486 | 486 | 51.66 | |||
| 17 | A | 421 | 421 | 98.97 | |||
| 18 | A | 313 | 313 | 58.35 |
| A | B | C |
|---|---|---|
| 1.26882 | 0.32048 | 0.28717 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.233 | -0.155 | -0.020 |
| C2 | -0.036 | 0.539 | 0.048 |
| O3 | -1.195 | -0.266 | -0.116 |
| H4 | 1.238 | -0.729 | -0.867 |
| H5 | 1.299 | -0.818 | 0.757 |
| H6 | -0.068 | 1.094 | 1.005 |
| H7 | -0.078 | 1.271 | -0.774 |
| H8 | -1.250 | -0.835 | 0.662 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4480 | 2.4328 | 1.0235 | 1.0237 | 2.0744 | 2.0787 | 2.6643 | C2 | 1.4480 | 1.4206 | 2.0167 | 2.0308 | 1.1073 | 1.1015 | 1.9340 | O3 | 2.4328 | 1.4206 | 2.5877 | 2.6992 | 2.0924 | 2.0109 | 0.9658 | H4 | 1.0235 | 2.0167 | 2.5877 | 1.6282 | 2.9212 | 2.3962 | 2.9226 | H5 | 1.0237 | 2.0308 | 2.6992 | 1.6282 | 2.3624 | 2.9330 | 2.5512 | H6 | 2.0744 | 1.1073 | 2.0924 | 2.9212 | 2.3624 | 1.7879 | 2.2886 | H7 | 2.0787 | 1.1015 | 2.0109 | 2.3962 | 2.9330 | 1.7879 | 2.8060 | H8 | 2.6643 | 1.9340 | 0.9658 | 2.9226 | 2.5512 | 2.2886 | 2.8060 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.004 | N1 | C2 | H6 | 107.803 | |
| N1 | C2 | H7 | 108.483 | C2 | N1 | H4 | 108.135 | |
| C2 | N1 | H5 | 109.291 | C2 | O3 | H8 | 106.725 | |
| O3 | C2 | H6 | 111.124 | O3 | C2 | H7 | 105.049 | |
| H4 | N1 | H5 | 105.367 | H6 | C2 | H7 | 108.092 |