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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 | -170.666610 |
| Energy at 298.15K | -170.673304 |
| HF Energy | -170.126415 |
| Nuclear repulsion energy | 82.335152 |
| 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 | 3896 | 3702 | 21.27 | |||
| 2 | A | 3648 | 3466 | 2.20 | |||
| 3 | A | 3550 | 3373 | 0.77 | |||
| 4 | A | 3177 | 3019 | 30.63 | |||
| 5 | A | 3084 | 2930 | 61.38 | |||
| 6 | A | 1672 | 1589 | 27.66 | |||
| 7 | A | 1535 | 1458 | 0.21 | |||
| 8 | A | 1460 | 1388 | 44.08 | |||
| 9 | A | 1417 | 1346 | 0.57 | |||
| 10 | A | 1399 | 1329 | 3.05 | |||
| 11 | A | 1200 | 1140 | 21.49 | |||
| 12 | A | 1134 | 1078 | 29.80 | |||
| 13 | A | 1052 | 1000 | 235.63 | |||
| 14 | A | 937 | 890 | 3.43 | |||
| 15 | A | 879 | 835 | 140.62 | |||
| 16 | A | 490 | 466 | 64.13 | |||
| 17 | A | 433 | 412 | 103.76 | |||
| 18 | A | 331 | 314 | 58.55 |
| A | B | C |
|---|---|---|
| 1.27940 | 0.32151 | 0.28794 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.225 | -0.157 | -0.025 |
| C2 | -0.034 | 0.540 | 0.048 |
| O3 | -1.199 | -0.263 | -0.110 |
| H4 | 1.249 | -0.723 | -0.866 |
| H5 | 1.334 | -0.786 | 0.764 |
| H6 | -0.061 | 1.084 | 0.999 |
| H7 | -0.083 | 1.260 | -0.769 |
| H8 | -1.212 | -0.868 | 0.636 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4412 | 2.4281 | 1.0145 | 1.0143 | 2.0597 | 2.0674 | 2.6231 | C2 | 1.4412 | 1.4238 | 2.0194 | 2.0352 | 1.0964 | 1.0903 | 1.9276 | O3 | 2.4281 | 1.4238 | 2.6038 | 2.7298 | 2.0837 | 2.0010 | 0.9601 | H4 | 1.0145 | 2.0194 | 2.6038 | 1.6340 | 2.9089 | 2.3910 | 2.8874 | H5 | 1.0143 | 2.0352 | 2.7298 | 1.6340 | 2.3445 | 2.9230 | 2.5503 | H6 | 2.0597 | 1.0964 | 2.0837 | 2.9089 | 2.3445 | 1.7770 | 2.2957 | H7 | 2.0674 | 1.0903 | 2.0010 | 2.3910 | 2.9230 | 1.7770 | 2.7895 | H8 | 2.6231 | 1.9276 | 0.9601 | 2.8874 | 2.5503 | 2.2957 | 2.7895 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.877 | N1 | C2 | H6 | 107.744 | |
| N1 | C2 | H7 | 108.712 | C2 | N1 | H4 | 109.411 | |
| C2 | N1 | H5 | 110.752 | C2 | O3 | H8 | 106.291 | |
| O3 | C2 | H6 | 110.880 | O3 | C2 | H7 | 104.705 | |
| H4 | N1 | H5 | 107.302 | H6 | C2 | H7 | 108.709 |