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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 | -171.036582 |
| Energy at 298.15K | -171.043111 |
| HF Energy | -170.811580 |
| Nuclear repulsion energy | 82.274893 |
| 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 | 3855 | 25.63 | |||
| 2 | A | 3627 | 3627 | 6.52 | |||
| 3 | A | 3538 | 3538 | 2.31 | |||
| 4 | A | 3138 | 3138 | 22.29 | |||
| 5 | A | 3063 | 3063 | 46.86 | |||
| 6 | A | 1673 | 1673 | 29.82 | |||
| 7 | A | 1526 | 1526 | 0.09 | |||
| 8 | A | 1433 | 1433 | 29.53 | |||
| 9 | A | 1396 | 1396 | 1.03 | |||
| 10 | A | 1373 | 1373 | 7.53 | |||
| 11 | A | 1164 | 1164 | 39.47 | |||
| 12 | A | 1104 | 1104 | 30.10 | |||
| 13 | A | 1000 | 1000 | 234.24 | |||
| 14 | A | 916 | 916 | 2.79 | |||
| 15 | A | 798 | 798 | 151.00 | |||
| 16 | A | 479 | 479 | 46.50 | |||
| 17 | A | 393 | 393 | 82.87 | |||
| 18 | A | 272 | 272 | 77.37 |
| A | B | C |
|---|---|---|
| 1.29585 | 0.31835 | 0.28649 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.224 | -0.160 | -0.020 |
| C2 | -0.029 | 0.535 | 0.048 |
| O3 | -1.202 | -0.263 | -0.116 |
| H4 | 1.302 | -0.701 | -0.870 |
| H5 | 1.368 | -0.777 | 0.768 |
| H6 | -0.069 | 1.074 | 0.995 |
| H7 | -0.077 | 1.254 | -0.765 |
| H8 | -1.299 | -0.835 | 0.649 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4344 | 2.4294 | 1.0109 | 1.0106 | 2.0554 | 2.0606 | 2.6959 | C2 | 1.4344 | 1.4274 | 2.0349 | 2.0473 | 1.0906 | 1.0862 | 1.9622 | O3 | 2.4294 | 1.4274 | 2.6509 | 2.7653 | 2.0744 | 1.9969 | 0.9600 | H4 | 1.0109 | 2.0349 | 2.6509 | 1.6412 | 2.9169 | 2.3940 | 3.0154 | H5 | 1.0106 | 2.0473 | 2.7653 | 1.6412 | 2.3546 | 2.9259 | 2.6703 | H6 | 2.0554 | 1.0906 | 2.0744 | 2.9169 | 2.3546 | 1.7691 | 2.2967 | H7 | 2.0606 | 1.0862 | 1.9969 | 2.3940 | 2.9259 | 1.7691 | 2.8029 | H8 | 2.6959 | 1.9622 | 0.9600 | 3.0154 | 2.6703 | 2.2967 | 2.8029 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.180 | N1 | C2 | H6 | 108.205 | |
| N1 | C2 | H7 | 108.892 | C2 | N1 | H4 | 111.463 | |
| C2 | N1 | H5 | 112.568 | C2 | O3 | H8 | 108.967 | |
| O3 | C2 | H6 | 110.221 | O3 | C2 | H7 | 104.383 | |
| H4 | N1 | H5 | 108.556 | H6 | C2 | H7 | 108.720 |