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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -189.001102 |
| Energy at 298.15K | |
| HF Energy | -188.171727 |
| Nuclear repulsion energy | 117.908868 |
| 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 | 3652 | 3652 | 4.01 | |||
| 2 | A | 3547 | 3547 | 1.56 | |||
| 3 | A | 3194 | 3194 | 0.08 | |||
| 4 | A | 1751 | 1751 | 0.19 | |||
| 5 | A | 1645 | 1645 | 20.98 | |||
| 6 | A | 1344 | 1344 | 0.56 | |||
| 7 | A | 1292 | 1292 | 0.01 | |||
| 8 | A | 1045 | 1045 | 0.63 | |||
| 9 | A | 944 | 944 | 70.36 | |||
| 10 | A | 813 | 813 | 122.28 | |||
| 11 | A | 554 | 554 | 1.47 | |||
| 12 | A | 324 | 324 | 2.36 | |||
| 13 | A | 246 | 246 | 16.31 | |||
| 14 | B | 3652 | 3652 | 12.19 | |||
| 15 | B | 3545 | 3545 | 6.73 | |||
| 16 | B | 3196 | 3196 | 36.10 | |||
| 17 | B | 1652 | 1652 | 46.13 | |||
| 18 | B | 1398 | 1398 | 9.93 | |||
| 19 | B | 1192 | 1192 | 96.22 | |||
| 20 | B | 1133 | 1133 | 0.71 | |||
| 21 | B | 817 | 817 | 127.82 | |||
| 22 | B | 748 | 748 | 254.91 | |||
| 23 | B | 342 | 342 | 37.42 | |||
| 24 | B | 248 | 248 | 93.40 |
| A | B | C |
|---|---|---|
| 1.44120 | 0.13344 | 0.12401 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.315 | 0.590 | 0.035 |
| C2 | -0.315 | -0.590 | 0.035 |
| N3 | -0.315 | 1.844 | -0.110 |
| N4 | 0.315 | -1.844 | -0.110 |
| H5 | 1.396 | 0.626 | 0.036 |
| H6 | -1.396 | -0.626 | 0.036 |
| H7 | -1.319 | 1.768 | -0.055 |
| H8 | 1.319 | -1.768 | -0.055 |
| H9 | -0.004 | 2.506 | 0.584 |
| H10 | 0.004 | -2.506 | 0.584 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3365 | 1.4112 | 2.4382 | 1.0814 | 2.0981 | 2.0166 | 2.5640 | 2.0193 | 3.1596 | C2 | 1.3365 | 2.4382 | 1.4112 | 2.0981 | 1.0814 | 2.5640 | 2.0166 | 3.1596 | 2.0193 | N3 | 1.4112 | 2.4382 | 3.7419 | 2.1049 | 2.7003 | 1.0092 | 3.9648 | 1.0088 | 4.4172 | N4 | 2.4382 | 1.4112 | 3.7419 | 2.7003 | 2.1049 | 3.9648 | 1.0092 | 4.4172 | 1.0088 | H5 | 1.0814 | 2.0981 | 2.1049 | 2.7003 | 3.0589 | 2.9467 | 2.3965 | 2.4072 | 3.4711 | H6 | 2.0981 | 1.0814 | 2.7003 | 2.1049 | 3.0589 | 2.3965 | 2.9467 | 3.4711 | 2.4072 | H7 | 2.0166 | 2.5640 | 1.0092 | 3.9648 | 2.9467 | 2.3965 | 4.4117 | 1.6388 | 4.5196 | H8 | 2.5640 | 2.0166 | 3.9648 | 1.0092 | 2.3965 | 2.9467 | 4.4117 | 4.5196 | 1.6388 | H9 | 2.0193 | 3.1596 | 1.0088 | 4.4172 | 2.4072 | 3.4711 | 1.6388 | 4.5196 | 5.0126 | H10 | 3.1596 | 2.0193 | 4.4172 | 1.0088 | 3.4711 | 2.4072 | 4.5196 | 1.6388 | 5.0126 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.057 | C1 | C2 | H6 | 120.018 | |
| C1 | N3 | H7 | 111.771 | C1 | N3 | H9 | 112.036 | |
| C2 | C1 | N3 | 125.057 | C2 | C1 | H5 | 120.018 | |
| C2 | N4 | H8 | 111.771 | C2 | N4 | H10 | 112.036 | |
| N3 | C1 | H5 | 114.578 | N4 | C2 | H6 | 114.578 | |
| H7 | N3 | H9 | 108.598 | H8 | N4 | H10 | 108.598 |