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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 | -170.617856 |
| Energy at 298.15K | -170.624503 |
| HF Energy | -170.083757 |
| Nuclear repulsion energy | 82.174742 |
| 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 | 3892 | 3664 | 11.24 | |||
| 2 | A | 3662 | 3448 | 0.42 | |||
| 3 | A | 3568 | 3359 | 0.61 | |||
| 4 | A | 3195 | 3008 | 35.84 | |||
| 5 | A | 3108 | 2925 | 63.10 | |||
| 6 | A | 1720 | 1619 | 24.49 | |||
| 7 | A | 1568 | 1476 | 0.89 | |||
| 8 | A | 1466 | 1380 | 52.22 | |||
| 9 | A | 1428 | 1344 | 0.43 | |||
| 10 | A | 1418 | 1335 | 4.06 | |||
| 11 | A | 1193 | 1123 | 25.21 | |||
| 12 | A | 1143 | 1076 | 21.78 | |||
| 13 | A | 1064 | 1001 | 240.58 | |||
| 14 | A | 931 | 876 | 4.37 | |||
| 15 | A | 889 | 837 | 140.21 | |||
| 16 | A | 485 | 456 | 50.49 | |||
| 17 | A | 424 | 399 | 114.17 | |||
| 18 | A | 307 | 289 | 73.55 |
| A | B | C |
|---|---|---|
| 1.28184 | 0.31900 | 0.28645 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.231 | -0.159 | -0.019 |
| C2 | -0.031 | 0.539 | 0.048 |
| O3 | -1.198 | -0.266 | -0.118 |
| H4 | 1.261 | -0.713 | -0.867 |
| H5 | 1.321 | -0.805 | 0.758 |
| H6 | -0.066 | 1.083 | 0.995 |
| H7 | -0.073 | 1.258 | -0.768 |
| H8 | -1.287 | -0.817 | 0.667 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4440 | 2.4340 | 1.0140 | 1.0142 | 2.0628 | 2.0667 | 2.6912 | C2 | 1.4440 | 1.4268 | 2.0187 | 2.0344 | 1.0937 | 1.0883 | 1.9487 | O3 | 2.4340 | 1.4268 | 2.6101 | 2.7214 | 2.0833 | 2.0028 | 0.9632 | H4 | 1.0140 | 2.0187 | 2.6101 | 1.6294 | 2.9085 | 2.3826 | 2.9760 | H5 | 1.0142 | 2.0344 | 2.7214 | 1.6294 | 2.3550 | 2.9204 | 2.6093 | H6 | 2.0628 | 1.0937 | 2.0833 | 2.9085 | 2.3550 | 1.7717 | 2.2824 | H7 | 2.0667 | 1.0883 | 2.0028 | 2.3826 | 2.9204 | 1.7717 | 2.7997 | H8 | 2.6912 | 1.9487 | 0.9632 | 2.9760 | 2.6093 | 2.2824 | 2.7997 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.948 | N1 | C2 | H6 | 107.956 | |
| N1 | C2 | H7 | 108.579 | C2 | N1 | H4 | 109.164 | |
| C2 | N1 | H5 | 110.480 | C2 | O3 | H8 | 107.659 | |
| O3 | C2 | H6 | 110.795 | O3 | C2 | H7 | 104.750 | |
| H4 | N1 | H5 | 106.898 | H6 | C2 | H7 | 108.572 |