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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 | -169.434081 |
| Energy at 298.15K | -169.440700 |
| HF Energy | -169.123688 |
| Nuclear repulsion energy | 80.778096 |
| 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 | 3613 | 3400 | 0.38 | |||
| 2 | A | 3584 | 3373 | 1.22 | |||
| 3 | A | 3514 | 3308 | 0.35 | |||
| 4 | A | 3191 | 3003 | 30.54 | |||
| 5 | A | 3097 | 2916 | 61.72 | |||
| 6 | A | 1789 | 1684 | 24.26 | |||
| 7 | A | 1603 | 1509 | 0.60 | |||
| 8 | A | 1479 | 1392 | 28.56 | |||
| 9 | A | 1452 | 1366 | 0.11 | |||
| 10 | A | 1425 | 1341 | 6.02 | |||
| 11 | A | 1201 | 1130 | 17.79 | |||
| 12 | A | 1115 | 1049 | 34.98 | |||
| 13 | A | 994 | 935 | 189.42 | |||
| 14 | A | 925 | 871 | 8.64 | |||
| 15 | A | 742 | 698 | 242.64 | |||
| 16 | A | 460 | 433 | 55.38 | |||
| 17 | A | 436 | 411 | 163.31 | |||
| 18 | A | 337 | 317 | 76.39 |
| A | B | C |
|---|---|---|
| 1.26714 | 0.30394 | 0.27409 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.242 | -0.171 | -0.022 |
| C2 | -0.025 | 0.543 | 0.053 |
| O3 | -1.240 | -0.259 | -0.115 |
| H4 | 1.362 | -0.673 | -0.898 |
| H5 | 1.428 | -0.775 | 0.774 |
| H6 | -0.045 | 1.086 | 1.003 |
| H7 | -0.070 | 1.259 | -0.764 |
| H8 | -1.300 | -0.887 | 0.643 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4557 | 2.4851 | 1.0163 | 1.0168 | 2.0705 | 2.0780 | 2.7238 | C2 | 1.4557 | 1.4662 | 2.0748 | 2.0899 | 1.0946 | 1.0879 | 2.0054 | O3 | 2.4851 | 1.4662 | 2.7480 | 2.8595 | 2.1191 | 2.0237 | 0.9866 | H4 | 1.0163 | 2.0748 | 2.7480 | 1.6763 | 2.9473 | 2.4089 | 3.0833 | H5 | 1.0168 | 2.0899 | 2.8595 | 1.6763 | 2.3844 | 2.9583 | 2.7342 | H6 | 2.0705 | 1.0946 | 2.1191 | 2.9473 | 2.3844 | 1.7764 | 2.3665 | H7 | 2.0780 | 1.0879 | 2.0237 | 2.4089 | 2.9583 | 1.7764 | 2.8464 | H8 | 2.7238 | 2.0054 | 0.9866 | 3.0833 | 2.7342 | 2.3665 | 2.8464 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.535 | N1 | C2 | H6 | 107.718 | |
| N1 | C2 | H7 | 108.702 | C2 | N1 | H4 | 112.928 | |
| C2 | N1 | H5 | 114.224 | C2 | O3 | H8 | 108.097 | |
| O3 | C2 | H6 | 110.860 | O3 | C2 | H7 | 103.823 | |
| H4 | N1 | H5 | 111.070 | H6 | C2 | H7 | 108.966 |