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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 | -171.041494 |
| Energy at 298.15K | -171.048018 |
| HF Energy | -170.816148 |
| Nuclear repulsion energy | 82.222418 |
| 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 | 3829 | 3673 | 24.53 | |||
| 2 | A | 3618 | 3471 | 6.17 | |||
| 3 | A | 3532 | 3389 | 2.46 | |||
| 4 | A | 3137 | 3010 | 21.71 | |||
| 5 | A | 3066 | 2941 | 46.30 | |||
| 6 | A | 1674 | 1606 | 27.60 | |||
| 7 | A | 1523 | 1461 | 0.09 | |||
| 8 | A | 1429 | 1371 | 30.10 | |||
| 9 | A | 1397 | 1340 | 1.19 | |||
| 10 | A | 1372 | 1317 | 6.63 | |||
| 11 | A | 1163 | 1116 | 38.86 | |||
| 12 | A | 1104 | 1059 | 30.13 | |||
| 13 | A | 991 | 951 | 235.41 | |||
| 14 | A | 913 | 876 | 3.13 | |||
| 15 | A | 799 | 767 | 144.99 | |||
| 16 | A | 478 | 459 | 44.34 | |||
| 17 | A | 389 | 374 | 79.26 | |||
| 18 | A | 269 | 258 | 74.83 |
| A | B | C |
|---|---|---|
| 1.29553 | 0.31766 | 0.28600 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.225 | -0.161 | -0.019 |
| C2 | -0.027 | 0.535 | 0.048 |
| O3 | -1.203 | -0.263 | -0.117 |
| H4 | 1.302 | -0.699 | -0.871 |
| H5 | 1.364 | -0.780 | 0.767 |
| H6 | -0.068 | 1.073 | 0.995 |
| H7 | -0.074 | 1.253 | -0.765 |
| H8 | -1.305 | -0.827 | 0.654 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4341 | 2.4321 | 1.0103 | 1.0100 | 2.0553 | 2.0597 | 2.7009 | C2 | 1.4341 | 1.4308 | 2.0334 | 2.0452 | 1.0900 | 1.0856 | 1.9636 | O3 | 2.4321 | 1.4308 | 2.6527 | 2.7641 | 2.0761 | 1.9985 | 0.9611 | H4 | 1.0103 | 2.0334 | 2.6527 | 1.6406 | 2.9156 | 2.3906 | 3.0230 | H5 | 1.0100 | 2.0452 | 2.7641 | 1.6406 | 2.3539 | 2.9237 | 2.6716 | H6 | 2.0553 | 1.0900 | 2.0761 | 2.9156 | 2.3539 | 1.7690 | 2.2930 | H7 | 2.0597 | 1.0856 | 1.9985 | 2.3906 | 2.9237 | 1.7690 | 2.8031 | H8 | 2.7009 | 1.9636 | 0.9611 | 3.0230 | 2.6716 | 2.2930 | 2.8031 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.192 | N1 | C2 | H6 | 108.258 | |
| N1 | C2 | H7 | 108.877 | C2 | N1 | H4 | 111.401 | |
| C2 | N1 | H5 | 112.449 | C2 | O3 | H8 | 108.770 | |
| O3 | C2 | H6 | 110.156 | O3 | C2 | H7 | 104.316 | |
| H4 | N1 | H5 | 108.598 | H6 | C2 | H7 | 108.804 |