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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 | no |
| hartrees | |
|---|---|
| Energy at 0K | -56.183789 |
| Energy at 298.15K | -56.189050 |
| HF Energy | -56.183789 |
| Nuclear repulsion energy | 11.896411 |
| 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' | 3654 | 3446 | 2.78 | |||
| 2 | A' | 3617 | 3411 | 45.76 | |||
| 3 | A' | 3501 | 3302 | 0.16 | |||
| 4 | A' | 3473 | 3275 | 58.27 | |||
| 5 | A' | 1762 | 1661 | 11.46 | |||
| 6 | A' | 1750 | 1650 | 22.07 | |||
| 7 | A' | 1218 | 1149 | 178.03 | |||
| 8 | A' | 1192 | 1124 | 208.25 | |||
| 9 | A' | 394 | 372 | 75.26 | |||
| 10 | A' | 140 | 132 | 53.06 | |||
| 11 | A' | 103 | 97 | 70.87 | |||
| 12 | A" | 3656 | 3448 | 1.87 | |||
| 13 | A" | 3648 | 3440 | 0.16 | |||
| 14 | A" | 1790 | 1688 | 22.46 | |||
| 15 | A" | 1755 | 1655 | 20.41 | |||
| 16 | A" | 279 | 263 | 85.21 | |||
| 17 | A" | 124 | 117 | 56.17 | |||
| 18 | A" | 31 | 29 | 15.03 |
| A | B | C |
|---|---|---|
| 3.93810 | 0.16712 | 0.16541 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.115 | 0.725 | 0.000 |
| N2 | -0.033 | 1.735 | 0.000 |
| N3 | -0.033 | -1.601 | 0.000 |
| H4 | 0.464 | 2.097 | 0.811 |
| H5 | 0.464 | 2.097 | -0.811 |
| H6 | -1.050 | -1.562 | 0.000 |
| H7 | 0.233 | -2.150 | -0.814 |
| H8 | 0.233 | -2.150 | 0.814 |
| H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| H1 | 1.0214 | 2.3297 | 1.6321 | 1.6321 | 2.5660 | 2.9899 | 2.9899 | N2 | 1.0214 | 3.3358 | 1.0175 | 1.0175 | 3.4506 | 3.9784 | 3.9784 | N3 | 2.3297 | 3.3358 | 3.8180 | 3.8180 | 1.0177 | 1.0174 | 1.0174 | H4 | 1.6321 | 1.0175 | 3.8180 | 1.6223 | 4.0420 | 4.5533 | 4.2534 | H5 | 1.6321 | 1.0175 | 3.8180 | 1.6223 | 4.0420 | 4.2534 | 4.5533 | H6 | 2.5660 | 3.4506 | 1.0177 | 4.0420 | 4.0420 | 1.6287 | 1.6287 | H7 | 2.9899 | 3.9784 | 1.0174 | 4.5533 | 4.2534 | 1.6287 | 1.6283 | H8 | 2.9899 | 3.9784 | 1.0174 | 4.2534 | 4.5533 | 1.6287 | 1.6283 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | H4 | 106.360 | H1 | N2 | H5 | 106.360 | |
| H1 | H3 | N6 | 91.458 | H1 | H3 | H7 | 121.499 | |
| H1 | H3 | H8 | 121.499 | N2 | H1 | H3 | 168.088 | |
| H4 | N2 | H5 | 105.736 | N6 | H3 | H7 | 106.313 | |
| N6 | H3 | H8 | 106.313 | H7 | H3 | H8 | 106.310 |